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All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K0.032273
HF Energy0.032273
Nuclear repulsion energy77.536143
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 PM3
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 3528 3436 6.24      
2 A 3456 3366 9.66      
3 A 3166 3083 9.12      
4 A 3071 2991 9.58      
5 A 3065 2986 2.77      
6 A 1628 1586 68.89      
7 A 1416 1379 157.48      
8 A 1396 1359 7.29      
9 A 1381 1346 133.05      
10 A 1369 1333 77.86      
11 A 1267 1234 132.90      
12 A 1014 987 8.21      
13 A 1002 976 15.22      
14 A 986 960 7.65      
15 A 731 712 62.59      
16 A 529 515 9.29      
17 A 503 490 58.80      
18 A 420 409 2.07      
19 A 376 367 297.69      
20 A 330 322 67.61      
21 A 85 83 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 15358.9 cm-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 14959.6 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 PM3
ABC
0.31725 0.16933 0.11284

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.267 0.054 0.002
S2 -1.349 -0.100 0.003
C3 1.191 -1.127 0.001
N4 0.901 1.278 -0.046
H5 0.625 -2.069 -0.019
H6 1.855 -1.127 -0.876
H7 1.828 -1.147 0.898
H8 1.868 1.334 0.160
H9 0.358 2.095 0.100

Atom - Atom Distances (Å)
  C1 S2 C3 N4 H5 H6 H7 H8 H9
C11.62371.49961.37972.15322.16532.16302.05602.0458
S21.62372.74072.63902.78943.47833.46293.52592.7823
C31.49962.74072.42331.09931.10001.09992.55723.3297
N41.37972.63902.42333.35902.71752.76240.99050.9915
H52.15322.78941.09933.35901.77081.77123.62744.1747
H62.16533.47831.10002.71751.77081.77442.66983.6845
H72.16303.46291.09992.76241.77121.77442.58853.6477
H82.05603.52592.55720.99053.62742.66982.58851.6922
H92.04582.78233.32970.99154.17473.68453.64771.6922

picture of Ethanethioamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C3 H5 110.950 C1 C3 H6 111.888
C1 C3 H7 111.704 C1 N4 H8 119.415
C1 N4 H9 118.329 S2 C1 C3 122.642
S2 C1 N4 122.757 C3 C1 N4 114.560
H5 C3 H6 107.245 H5 C3 H7 107.290
H6 C3 H7 107.522 H8 N4 H9 117.242
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability