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All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: CID/6-311G*

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/6-311G*
 hartrees
Energy at 0K-492.012138
Energy at 298.15K-492.015811
HF Energy-491.610642
Nuclear repulsion energy94.999005
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/6-311G*
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' 3851 3578 49.37      
2 A' 3718 3455 92.97      
3 A' 3206 2979 23.51      
4 A' 1754 1629 210.76      
5 A' 1544 1435 247.30      
6 A' 1369 1272 232.11      
7 A' 1207 1122 41.95      
8 A' 933 867 30.15      
9 A' 455 423 1.37      
10 A" 1007 935 35.19      
11 A" 640 595 5.04      
12 A" 282 262 268.49      

Unscaled Zero Point Vibrational Energy (zpe) 9983.5 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 9275.7 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/6-311G*
ABC
2.12794 0.20320 0.18549

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.633 0.000
S2 -0.771 -0.807 0.000
N3 1.321 0.825 0.000
H4 -0.562 1.564 0.000
H5 1.936 0.034 0.000
H6 1.718 1.742 0.000

Atom - Atom Distances (Å)
  C1 S2 N3 H4 H5 H6
C11.63331.33531.08792.02642.0449
S21.63332.65362.38062.83503.5627
N31.33532.65362.02321.00120.9993
H41.08792.38062.02322.92912.2866
H52.02642.83501.00122.92911.7213
H62.04493.56270.99932.28661.7213

picture of thioformamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.609 C1 N3 H6 121.652
S2 C1 N3 126.445 S2 C1 H4 120.734
H5 N3 H6 118.739
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability