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All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: CCSD(T)/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 CCSD(T)/6-311G*
 hartrees
Energy at 0K-492.086552
Energy at 298.15K-492.089760
HF Energy-491.609556
Nuclear repulsion energy94.198304
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 CCSD(T)/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' 3731 3592        
2 A' 3595 3461        
3 A' 3100 2984        
4 A' 1699 1635        
5 A' 1487 1431        
6 A' 1326 1277        
7 A' 1164 1120        
8 A' 892 859        
9 A' 437 421        
10 A" 940 905        
11 A" 607 585        
12 A" 32 31        

Unscaled Zero Point Vibrational Energy (zpe) 9505.2 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 9149.7 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 CCSD(T)/6-311G*
ABC
2.07315 0.20023 0.18259

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.641 0.000
S2 -0.781 -0.810 0.000
N3 1.336 0.823 0.000
H4 -0.557 1.585 0.000
H5 1.946 0.019 0.000
H6 1.744 1.744 0.000

Atom - Atom Distances (Å)
  C1 S2 N3 H4 H5 H6
C11.64761.34871.09592.04352.0634
S21.64762.67332.40522.85003.5909
N31.34872.67332.04111.00911.0072
H41.09592.40522.04112.95292.3065
H52.04352.85001.00912.95291.7367
H62.06343.59091.00722.30651.7367

picture of thioformamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.456 C1 N3 H6 121.610
S2 C1 N3 126.012 S2 C1 H4 121.181
H5 N3 H6 118.934
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability