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All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: AM1

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at AM1
 hartrees
Energy at 0K 
Energy at 298.15K0.011523
HF Energy0.011523
Nuclear repulsion energy81.516784
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 AM1
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 3521 3357 170.40      
2 A 3488 3325 130.72      
3 A 3146 2999 9.52      
4 A 3054 2912 15.40      
5 A 3050 2908 5.97      
6 A 1712 1632 239.64      
7 A 1600 1526 269.32      
8 A 1426 1359 13.71      
9 A 1382 1318 10.93      
10 A 1374 1310 163.53      
11 A 1367 1304 1.03      
12 A 1090 1039 15.54      
13 A 1075 1025 3.75      
14 A 1062 1012 0.60      
15 A 809 772 89.18      
16 A 554 528 8.08      
17 A 520 496 86.79      
18 A 450 429 1.53      
19 A 404 385 286.83      
20 A 353 336 6.46      
21 A 88 84 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 15761.1 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 15028.2 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 AM1
ABC
0.31380 0.17743 0.11593

See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.264 0.067 0.000
S2 -1.317 -0.082 -0.000
C3 1.137 -1.157 0.000
N4 0.904 1.266 0.000
H5 0.494 -2.072 0.005
H6 1.787 -1.183 -0.911
H7 1.794 -1.179 0.906
H8 1.892 1.327 -0.001
H9 0.372 2.104 0.000

Atom - Atom Distances (Å)
  C1 S2 C3 N4 H5 H6 H7 H8 H9
C11.58881.50391.35942.15082.17062.17102.05822.0402
S21.58882.68002.59912.69023.41743.42123.50522.7635
C31.50392.68002.43481.11821.11881.11872.59603.3503
N41.35942.59912.43483.36302.75852.75530.98950.9928
H52.15082.69021.11823.36301.81631.81643.67474.1777
H62.17063.41741.11882.75851.81631.81622.67203.6933
H72.17103.42121.11872.75531.81641.81622.66643.6909
H82.05823.50522.59600.98953.67472.67202.66641.7073
H92.04022.76353.35030.99284.17773.69333.69091.7073

picture of Ethanethioamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C3 H5 109.344 C1 C3 H6 110.857
C1 C3 H7 110.891 C1 N4 H8 121.589
C1 N4 H9 119.494 S2 C1 C3 120.102
S2 C1 N4 123.487 C3 C1 N4 116.410
H5 C3 H6 108.575 H5 C3 H7 108.583
H6 C3 H7 108.531 H8 N4 H9 118.918
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability