Benzonitrile ground state Tue Aug 07 22:02:32 2018 22 6389 5 0 0.0000E+000 3.0000E+000 1.0000E+000 1.0000000000 'a' 3 2 , 0 , , , 1 , 5. , 3. , -1 , , 0 , 'a' 1 1 , 0 , , , 1 , 5. , 3. , , , 0 , 10099 5.655265370579780E+003 1.00000000E+020 /A 20099 1.546875780387731E+003 1.00000000E+020 /B 30099 1.214404077162266E+003 1.00000000E+020 /C 299 -4.526525352634814E-005 1.00000000E+020 /-DJ 1199 -9.379056217728069E-004 1.00000000E+020 /-DJK 2099 -2.423446555825797E-004 1.00000000E+020 /-DK 40199 -1.101589304440828E-005 1.00000000E+020 /-dJ 41099 -6.090878278009080E-004 1.00000000E+020 /-dK 399 5.126539105193757E-013 1.00000000E+020 /HJ 1299 1.543516498378209E-009 1.00000000E+020 /HJK 2199 -7.849131585804296E-009 1.00000000E+020 /HKJ 3099 0.000000000000000E+000 1.00000000E-037 /HK 40299 1.412564680486734E-012 1.00000000E+020 /hJ 41199 7.430616112743974E-010 1.00000000E+020 /hJK 42099 7.105525376158403E-009 1.00000000E+000 /hK 499 5.852408016122296E-017 1.00000000E+020 /LJ 1399 -2.085924726895259E-015 1.00000000E+020 /LJJK 2299 0.000000000000000E+000 1.00000000E-037 /LJK 3199 -4.276283050242267E-014 1.00000000E+020 /LKKJ 4099 4.467425100256513E-012 1.00000000E+000 /LK 110010000 -6.356331390296635E+000 1.00000000E+000 /(3/2)X_a 110040000 8.497038838740463E-002 1.00000000E+000 /X(b-c)/4 ! !------------------------------------------------------------------------------ ! Global fit using: ! ! 1/ all available hyperfine resolved data as v=0 ! 2/ hyperfine unresolved data as v=1 ! ! 4 lines rejected at 3 sigma (all legacy) ! ! RMS ERROR= 0.51979 0.51979 ! ! ! MICROWAVE lines fitted lines lines RMS RMS ERROR ! total dv=0 dv.ne.0 UNFITTD e>900 ! v"= 0 237 237 0 2 0 0.005596 0.65073 ! v"= 1 3836 3836 0 2 0 0.025468 0.50936 ! ---------------------------------------------------------------------------- ! total: 4073 4073 0 4 0 0.024753 0.51864 ! ! J range Ka range freq. range ! ! v"= 0 0 27 0 6 2760 28750 hyperfine resolved ! v"= 1 16 147 0 68 12351 359999 hyperfine unresolved ! ! Benzonitrile ground state Tue Aug 07 22:02:32 2018 22 6389 5 0 0.0000E+000 3.0000E+000 1.0000E+000 1.0000000000 'a' 3 2 , 0 , , , 1 , 5. , 3. , -1 , , 0 , 'a' 1 1 , 0 , , , 1 , 5. , 3. , , , 0 , 10099 5.655265370579780E+003 1.00000000E+020 /A 20099 1.546875780387731E+003 1.00000000E+020 /B 30099 1.214404077162266E+003 1.00000000E+020 /C 299 -4.526525352634814E-005 1.00000000E+020 /-DJ 1199 -9.379056217728069E-004 1.00000000E+020 /-DJK 2099 -2.423446555825797E-004 1.00000000E+020 /-DK 40199 -1.101589304440828E-005 1.00000000E+020 /-dJ 41099 -6.090878278009080E-004 1.00000000E+020 /-dK 399 5.126539105193757E-013 1.00000000E+020 /HJ 1299 1.543516498378209E-009 1.00000000E+020 /HJK 2199 -7.849131585804296E-009 1.00000000E+020 /HKJ 3099 0.000000000000000E+000 1.00000000E-037 /HK 40299 1.412564680486734E-012 1.00000000E+020 /hJ 41199 7.430616112743974E-010 1.00000000E+020 /hJK 42099 7.105525376158403E-009 1.00000000E+000 /hK 499 5.852408016122296E-017 1.00000000E+020 /LJ 1399 -2.085924726895259E-015 1.00000000E+020 /LJJK 2299 0.000000000000000E+000 1.00000000E-037 /LJK 3199 -4.276283050242267E-014 1.00000000E+020 /LKKJ 4099 4.467425100256513E-012 1.00000000E+000 /LK 110010000 -6.356331390296635E+000 1.00000000E+000 /(3/2)X_a 110040000 8.497038838740463E-002 1.00000000E+000 /X(b-c)/4 ! !------------------------------------------------------------------------------