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All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: CCSD(T)/cc-pVTZ

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)/cc-pVTZ
 hartrees
Energy at 0K-492.236132
Energy at 298.15K-492.239728
HF Energy-491.640648
Nuclear repulsion energy94.457997
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)/cc-pVTZ
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' 3733 3639        
2 A' 3590 3500        
3 A' 3115 3037        
4 A' 1639 1597        
5 A' 1468 1431        
6 A' 1311 1278        
7 A' 1138 1109        
8 A' 885 863        
9 A' 429 418        
10 A" 964 939        
11 A" 621 606        
12 A" 266 259        

Unscaled Zero Point Vibrational Energy (zpe) 9579.5 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 9338.1 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)/cc-pVTZ
ABC
2.07780 0.20149 0.18368

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.642 0.000
S2 -0.779 -0.807 0.000
N3 1.334 0.818 0.000
H4 -0.548 1.584 0.000
H5 1.934 0.010 0.000
H6 1.741 1.736 0.000

Atom - Atom Distances (Å)
  C1 S2 N3 H4 H5 H6
C11.64451.34541.08952.03482.0561
S21.64452.66512.40132.83363.5795
N31.34542.66512.03131.00641.0041
H41.08952.40132.03132.93862.2936
H52.03482.83361.00642.93861.7363
H62.05613.57951.00412.29361.7363

picture of thioformamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.109 C1 N3 H6 121.441
S2 C1 N3 125.799 S2 C1 H4 121.550
H5 N3 H6 119.450
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability