------2,2-dichloropropane: 37Cl in 37Cl 2,2-DCP | symmetry: -1,1 3/2 chi1: -47.0225 0.0034 1/4(chi2-chi3): -6.91691 0.00075 chiab: 39.37 0.21 chiac: 0.0 chibc: 0.0 xyz mapping: 3,1,2 220010000 chi.aa*3/2 /MHz -47.0225(34) 15 220040000 chi(b-c)/4 /MHz -6.91691(75) 17 220610000 chi.ab /MHz -39.37(21) 19 ____________________________________________________________________________ | | | Q D I A G - DIAGONALIZATION OF THE PRINCIPAL QUADRUPOLE TENSOR | |____________________________________________________________________________| version 1a.I.1998 Zbigniew KISIEL ------2,2-dichloropropane: 37Cl in 37Cl 2,2-DCP Inertial tensor: a b c a -31.34833 +- 0.00227 39.37000 +- 0.21000 0.00000 +- 0.00000 b 39.37000 +- 0.21000 1.84035 +- 0.00188 0.00000 +- 0.00000 c 0.00000 +- 0.00000 0.00000 +- 0.00000 29.50799 +- 0.00188 Principal tensor components: SPFIT diagonal components: z -57.47833 +- 0.19352 x 27.97034 +- 0.19352 3/2 chi.aa -47.02250 +- 0.00340 y 29.50799 +- 0.00188 1/4(bb-cc) -6.91691 +- 0.00075 Direction cosines: a b c z 0.833188 +-0.000528 -0.552990 +-0.000795 0.000000 +-0.000000 x 0.552990 +-0.000795 0.833188 +-0.000528 0.000000 +-0.000000 y 0.000000 +-0.000000 0.000000 +-0.000000 1.000000 +-0.000000 Rotation angles: a b c z 33.5724 +- 0.0547 123.5724 +- 0.0547 90.0000 +- 0.0000 x 56.4276 +- 0.0547 33.5724 +- 0.0547 90.0000 +- 0.0000 y 90.0000 +- 0.0000 90.0000 +- 0.0000 0.0000 +- 0.0000 Eta = (chixx-chiyy)/chizz = 0.02675 +- 0.00337 //////////////////////////////////////////////////////////////////////////////// //////////////////////////////////////////////////////////////////////////////// //////////////////////////////////////////////////////////////////////////////// ------2,2-dichloropropane: 35Cl in 37Cl 2,2-DCP | symmetry: -1,1 3/2 chi1: -51.9054 0.0030 1/4(chi2-chi3): -10.06753 0.00059 chiab: -51.96 0.18 chiac: 0.0 chibc: 0.0 xyz mapping: 3,1,2 110010000 chi.aa*3/2 /MHz -51.9054(30) 14 110040000 chi(b-c)/4 /MHz -10.06753(59) 16 110610000 chi.ab /MHz 51.96(18) 18 ____________________________________________________________________________ | | | Q D I A G - DIAGONALIZATION OF THE PRINCIPAL QUADRUPOLE TENSOR | |____________________________________________________________________________| version 1a.I.1998 Zbigniew KISIEL ------2,2-dichloropropane: 35Cl in 37Cl 2,2-DCP Inertial tensor: a b c a -34.60360 +- 0.00200 -51.96000 +- 0.18000 0.00000 +- 0.00000 b -51.96000 +- 0.18000 -2.83326 +- 0.00155 0.00000 +- 0.00000 c 0.00000 +- 0.00000 0.00000 +- 0.00000 37.43686 +- 0.00155 Principal tensor components: SPFIT diagonal components: z -73.05240 +- 0.17214 x 35.61554 +- 0.17214 3/2 chi.aa -51.90540 +- 0.00300 y 37.43686 +- 0.00155 1/4(bb-cc) -10.06753 +- 0.00059 Direction cosines: a b c z 0.803854 +-0.000288 0.594827 +-0.000389 0.000000 +-0.000000 x -0.594827 +-0.000389 0.803854 +-0.000288 0.000000 +-0.000000 y 0.000000 +-0.000000 0.000000 +-0.000000 1.000000 +-0.000000 Rotation angles: a b c z 36.5003 +- 0.0278 53.4997 +- 0.0278 90.0000 +- 0.0000 x 126.5003 +- 0.0278 36.5003 +- 0.0278 90.0000 +- 0.0000 y 90.0000 +- 0.0000 90.0000 +- 0.0000 0.0000 +- 0.0000 Eta = (chixx-chiyy)/chizz = 0.02493 +- 0.00236 //////////////////////////////////////////////////////////////////////////////// //////////////////////////////////////////////////////////////////////////////// //////////////////////////////////////////////////////////////////////////////// ------2,2-dichloropropane: 35Cl in parent DCP (unified ABC, all M) | symmetry: -1,1 3/2 chi1: -55.82141 0.00085 1/4(chi2-chi3): -9.41563 0.00023 chiab: -51.072 0.028 chiac: 0.0 chibc: 0.0 xyz mapping: 3,1,2 110010000 chi.aa*3/2 /MHz -55.82141(85) 14 110040000 chi(b-c)/4 /MHz -9.41563(23) 15 110610000 chi.ab /MHz -51.072(28) 16 ____________________________________________________________________________ | | | Q D I A G - DIAGONALIZATION OF THE PRINCIPAL QUADRUPOLE TENSOR | |____________________________________________________________________________| version 1a.I.1998 Zbigniew KISIEL ------2,2-dichloropropane: 35Cl in parent DCP (unified ABC, all M) Inertial tensor: a b c a -37.21427 +- 0.00057 -51.07200 +- 0.02800 0.00000 +- 0.00000 b -51.07200 +- 0.02800 -0.22412 +- 0.00054 0.00000 +- 0.00000 c 0.00000 +- 0.00000 0.00000 +- 0.00000 37.43840 +- 0.00054 Principal tensor components: SPFIT diagonal components: z -73.03694 +- 0.02633 x 35.59854 +- 0.02633 3/2 chi.aa -55.82141 +- 0.00085 y 37.43840 +- 0.00054 1/4(bb-cc) -9.41563 +- 0.00023 Direction cosines: a b c z 0.818687 +-0.000050 0.574240 +-0.000072 0.000000 +-0.000000 x -0.574240 +-0.000072 0.818687 +-0.000050 0.000000 +-0.000000 y 0.000000 +-0.000000 0.000000 +-0.000000 1.000000 +-0.000000 Rotation angles: a b c z 35.0464 +- 0.0050 54.9536 +- 0.0050 90.0000 +- 0.0000 x 125.0464 +- 0.0050 35.0464 +- 0.0050 90.0000 +- 0.0000 y 90.0000 +- 0.0000 90.0000 +- 0.0000 0.0000 +- 0.0000 Eta = (chixx-chiyy)/chizz = 0.02519 +- 0.00036 //////////////////////////////////////////////////////////////////////////////// //////////////////////////////////////////////////////////////////////////////// ////////////////////////////////////////////////////////////////////////////////