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All results from a given calculation for CH3SeH (Methane selenol)

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-2437.674860
Energy at 298.15K-2437.676910
HF Energy-2437.529635
Nuclear repulsion energy98.517485
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 MP2/6-31G
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' 3221 3082 6.91      
2 A' 3112 2977 20.10      
3 A' 2342 2241 74.67      
4 A' 1552 1485 8.65      
5 A' 1410 1349 8.20      
6 A' 1063 1017 30.51      
7 A' 765 732 1.94      
8 A' 565 541 0.10      
9 A" 3230 3091 9.48      
10 A" 1546 1479 7.94      
11 A" 941 900 10.00      
12 A" 226 216 8.74      

Unscaled Zero Point Vibrational Energy (zpe) 9985.7 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 9554.3 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 MP2/6-31G
ABC
3.13105 0.29881 0.28805

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 -0.032 -0.431 0.000
C2 -0.032 1.571 0.000
H3 1.439 -0.545 0.000
H4 -1.081 1.878 0.000
H5 0.460 1.942 0.901
H6 0.460 1.942 -0.901

Atom - Atom Distances (Å)
  Se1 C2 H3 H4 H5 H6
Se12.00121.47532.53612.58532.5853
C22.00122.57641.09361.09181.0918
H31.47532.57643.49602.82052.8205
H42.53611.09363.49601.78641.7864
H52.58531.09182.82051.78641.8027
H62.58531.09182.82051.78641.8027

picture of Methane selenol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 C2 H4 106.339 Se1 C2 H5 109.892
Se1 C2 H6 109.892 C2 Se1 H3 94.433
H4 C2 H5 109.657 H4 C2 H6 109.657
H5 C2 H6 111.281
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability