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All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: MP4=FULL/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 MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-492.304156
Energy at 298.15K-492.307794
HF Energy-491.640908
Nuclear repulsion energy94.633842
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 MP4=FULL/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' 3735 3596 0.00      
2 A' 3597 3464 0.00      
3 A' 3118 3002 0.00      
4 A' 1651 1589 0.00      
5 A' 1472 1417 0.00      
6 A' 1317 1269 0.00      
7 A' 1138 1095 0.00      
8 A' 889 856 0.00      
9 A' 430 414 0.00      
10 A" 974 938 0.00      
11 A" 630 606 0.00      
12 A" 291 281 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9620.5 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 9263.6 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 MP4=FULL/cc-pVTZ
ABC
2.09194 0.20208 0.18428

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.639 0.000
S2 -0.778 -0.805 0.000
N3 1.331 0.818 0.000
H4 -0.545 1.578 0.000
H5 1.933 0.012 0.000
H6 1.738 1.734 0.000

Atom - Atom Distances (Å)
  C1 S2 N3 H4 H5 H6
C11.64081.34321.08542.03202.0538
S21.64082.66122.39502.83113.5745
N31.34322.66122.02431.00531.0028
H41.08542.39502.02432.93092.2876
H52.03202.83111.00532.93091.7333
H62.05383.57451.00282.28761.7333

picture of thioformamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.128 C1 N3 H6 121.522
S2 C1 N3 125.914 S2 C1 H4 121.589
H5 N3 H6 119.349
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability