cyanamide 7 1 0 0 0 .000000 .000000 .000000 0.0 2 1 0 0 .500000 .000000 .000000 0.0 3 2 1 0 .500000 90.000000 0.000000 14.003241988 4 3 2 1 1.010000 55.800000 180.000000 1.0078250321 5 3 2 1 1.010000 55.800000 0.000000 1.0078250321 6 3 2 1 1.356600 134.320000 90.000000 12.00000 7 6 3 2 1.163000 180.000000 180.000000 14.003241988 ! ! !------------------------------------------------------------------------------- ! parameters for a straightforward r_0 or r_es fit: !------------------------------------------------------------------------------- ! TOTAL NUMBER OF PARAMETERS: 6 atom no., parameter no. 4 1 1 NH also at atom 5 atom no., parameter no. 6 1 N-C atom no., parameter no. 7 1 CN atom no., parameter no. 4 2 1 HNH/2 also at atom 5 atom no., parameter no. 6 2 pyramidal atom no., parameter no. 7 2 176.96 NCN 176.96 ! !------------------------------------------------------------------------------- ! mean ground state = (0+ + 0-)/2 constants with CCSD(T)/cc-pVQZ corrections Be-B^A: ! ! (all known constants including separate B and C for the two 15N NH2CN ! species based on additional lines from Jabs spectra) ! !------------------------------------------------------------------------------- NO OF CONSTANTS TO FIT TO: 36 constant,species,value 1 1 308297.811 -1675.2765 NH2CN constant,species,value 2 1 10121.7163 21.3472 constant,species,value 3 1 9865.78058 42.2622 constant,species,value 1 2 212394.455 -974.8857 NDHCN constant,species,value 2 2 9601.67486 23.0751 constant,species,value 3 2 9259.84991 44.0313 constant,species,value 1 3 156875.867 -231.4354 ND2CN constant,species,value 2 3 9154.97064 23.0733 constant,species,value 3 3 8747.29479 43.71039 constant,species,value 1 4 156870.95 -229.3319 ND2C(13)N constant,species,value 2 4 9147.11045 22.9548 constant,species,value 3 4 8740.0888 43.5902 constant,species,value 1 5 156866.55 -232.7819 ND2CN(15) constant,species,value 2 5 8856.17295 22.2715 constant,species,value 3 5 8474.09125 41.6904 constant,species,value 1 6 156545.8 -271.3802 N(15)D2CN constant,species,value 2 6 8954.4815 21.7260 constant,species,value 3 6 8565.1483 41.6529 constant,species,value 1 7 212369.7 -975.8410 NHDC(13)N constant,species,value 2 7 9595.6568 22.9351 constant,species,value 3 7 9254.1933 43.8981 constant,species,value 1 8 212353.9 -976.7456 NHDCN(15) constant,species,value 2 8 9290.1637 22.2712 constant,species,value 3 8 8969.6925 41.9800 constant,species,value 1 9 211768.9 -1027.7001 N(15)HDCN constant,species,value 2 9 9368.2414 21.5153 constant,species,value 3 9 9042.5876 41.6380 constant,species,value 110 308297. -1675.7186 NH2C(13)N constant,species,value 210 10117.5792 21.1719 constant,species,value 310 9861.846 42.1120 constant,species,value 211 9795.06135 20.6068 NH2CN(15) constant,species,value 311 9555.08645 40.2609 constant,species,value 212 9845.621 19.7084 N(15)H2CN constant,species,value 312 9603.67985 39.6350 constant,species,value 213 9523.265 19.0186 N(15)H2CN(15) constant,species,value 313 9296.6241 37.7246 ! !------------------------------------------------------------------------------- ! Definitions of isotopic species !------------------------------------------------------------------------------- ! NO OF CHANGES FROM PARENT SP.: 1 2 = NDHCN atom no.,parameter no.,value 4 4 2.0141017778 ! NO OF CHANGES FROM PARENT SP.: 2 3 = ND2CN atom no.,parameter no.,value 4 4 2.0141017778 atom no.,parameter no.,value 5 4 2.0141017778 ! NO OF CHANGES FROM PARENT SP.: 3 4 = ND2C(13)N atom no.,parameter no.,value 4 4 2.0141017778 atom no.,parameter no.,value 5 4 2.0141017778 atom no.,parameter no.,value 6 4 13.0033548378 ! NO OF CHANGES FROM PARENT SP.: 3 5 = ND2CN(15) atom no.,parameter no.,value 4 4 2.0141017778 atom no.,parameter no.,value 5 4 2.0141017778 atom no.,parameter no.,value 7 4 15.0001088984 ! NO OF CHANGES FROM PARENT SP.: 3 6 = N(15)D2CN atom no.,parameter no.,value 4 4 2.0141017778 atom no.,parameter no.,value 5 4 2.0141017778 atom no.,parameter no.,value 3 4 15.0001088984 ! NO OF CHANGES FROM PARENT SP.: 2 7 = NHDC(13)N atom no.,parameter no.,value 4 4 2.0141017778 atom no.,parameter no.,value 6 4 13.0033548378 ! NO OF CHANGES FROM PARENT SP.: 2 8 = NHDCN(15) atom no.,parameter no.,value 4 4 2.0141017778 atom no.,parameter no.,value 7 4 15.0001088984 ! NO OF CHANGES FROM PARENT SP.: 2 9 = N(15)HDCN atom no.,parameter no.,value 4 4 2.0141017778 atom no.,parameter no.,value 3 4 15.0001088984 ! NO OF CHANGES FROM PARENT SP.: 1 10 = NH2C(13)N atom no.,parameter no.,value 6 4 13.0033548378 ! NO OF CHANGES FROM PARENT SP.: 1 11 = NH2CN(15) atom no.,parameter no.,value 7 4 15.0001088984 ! NO OF CHANGES FROM PARENT SP.: 1 12 = N(15)H2CN atom no.,parameter no.,value 3 4 15.0001088984 ! NO OF CHANGES FROM PARENT SP.: 2 13 = N(15)H2CN(15) atom no.,parameter no.,value 3 4 15.0001088984 atom no.,parameter no.,value 7 4 15.0001088984 /////////////////////////////////////////////////////////////////////////////////