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All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: CID/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/cc-pVDZ
 hartrees
Energy at 0K-491.999339
Energy at 298.15K-492.003009
HF Energy-491.596267
Nuclear repulsion energy94.586620
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CID/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3842 3550 66.27      
2 A' 3694 3413 97.22      
3 A' 3210 2966 24.39      
4 A' 1688 1560 253.07      
5 A' 1530 1414 193.43      
6 A' 1360 1257 163.03      
7 A' 1181 1091 27.71      
8 A' 930 859 20.66      
9 A' 449 415 1.98      
10 A" 1017 940 21.09      
11 A" 649 600 5.74      
12 A" 277 256 205.78      

Unscaled Zero Point Vibrational Energy (zpe) 9914.0 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 9160.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CID/cc-pVDZ
ABC
2.09233 0.20200 0.18421

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.638 0.000
S2 -0.775 -0.808 0.000
N3 1.327 0.823 0.000
H4 -0.554 1.585 0.000
H5 1.937 0.019 0.000
H6 1.730 1.745 0.000

Atom - Atom Distances (Å)
  C1 S2 N3 H4 H5 H6
C11.64081.34021.09762.03352.0538
S21.64082.66102.40382.83583.5769
N31.34022.66102.03011.00871.0062
H41.09762.40382.03012.94262.2895
H52.03352.83581.00872.94261.7381
H62.05383.57691.00622.28951.7381

picture of thioformamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.264 C1 N3 H6 121.509
S2 C1 N3 126.124 S2 C1 H4 121.489
H5 N3 H6 119.226
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability