return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: PM6

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM6
 hartrees
Energy at 0K 
Energy at 298.15K0.003779
HF Energy0.003779
Nuclear repulsion energy79.010312
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 PM6
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 2814 2990 211.86      
2 A 2783 2956 108.69      
3 A 2779 2952 186.73      
4 A 2687 2854 72.38      
5 A 2666 2832 137.75      
6 A 1613 1714 159.20      
7 A 1485 1578 429.46      
8 A 1345 1429 476.48      
9 A 1329 1412 72.51      
10 A 1220 1296 57.28      
11 A 1199 1273 82.01      
12 A 1058 1124 24.42      
13 A 1018 1081 62.73      
14 A 993 1055 2.11      
15 A 778 827 74.24      
16 A 573 608 173.62      
17 A 471 500 18.52      
18 A 452 481 167.20      
19 A 397 421 1.97      
20 A 325 345 2.64      
21 A 38 40 2.28      

Unscaled Zero Point Vibrational Energy (zpe) 14010.1 cm-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 14884.3 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 PM6
ABC
0.30977 0.17081 0.11238

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM6

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.305 0.054 -0.000
S2 -1.342 -0.138 -0.000
C3 1.238 -1.100 -0.000
N4 0.824 1.313 -0.000
H5 1.056 -1.749 -0.877
H6 2.304 -0.843 -0.002
H7 1.058 -1.748 0.879
H8 1.812 1.504 -0.000
H9 0.212 2.122 0.000

Atom - Atom Distances (Å)
  C1 S2 C3 N4 H5 H6 H7 H8 H9
C11.65761.48401.36242.14122.19162.14122.09192.0705
S21.65762.75332.60723.01903.71373.02023.55582.7427
C31.48402.75332.44861.10641.09691.10642.66683.3817
N41.36242.60722.44863.19422.61563.19311.00621.0146
H52.14123.01901.10643.19421.77381.75613.45354.0584
H62.19163.71371.09692.61561.77381.77382.39853.6294
H72.14123.02021.10643.19311.75611.77383.45184.0575
H82.09193.55582.66681.00623.45352.39853.45181.7155
H92.07052.74273.38171.01464.05843.62944.05751.7155

picture of Ethanethioamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C3 H5 110.657 C1 C3 H6 115.423
C1 C3 H7 110.654 C1 N4 H8 123.349
C1 N4 H9 120.462 S2 C1 C3 122.321
S2 C1 N4 119.056 C3 C1 N4 118.623
H5 C3 H6 107.238 H5 C3 H7 105.046
H6 C3 H7 107.234 H8 N4 H9 116.189
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability