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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-2438.041589
Energy at 298.15K-2438.043668
HF Energy-2437.773520
Nuclear repulsion energy100.428060
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' 3276 3068 4.51      
2 A' 3161 2961 15.27      
3 A' 2582 2418 20.08      
4 A' 1548 1450 5.86      
5 A' 1380 1292 14.03      
6 A' 1052 985 18.20      
7 A' 764 716 0.68      
8 A' 605 567 0.12      
9 A" 3286 3077 4.19      
10 A" 1537 1439 3.08      
11 A" 950 890 7.19      
12 A" 230 215 6.95      

Unscaled Zero Point Vibrational Energy (zpe) 10185.4 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 9538.6 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 MP2/6-31G**
ABC
3.20940 0.31167 0.30042

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 -0.031 -0.421 0.000
C2 -0.031 1.535 0.000
H3 1.412 -0.550 0.000
H4 -1.074 1.836 0.000
H5 0.453 1.911 0.895
H6 0.453 1.911 -0.895

Atom - Atom Distances (Å)
  Se1 C2 H3 H4 H5 H6
Se11.95641.44912.48702.54442.5444
C21.95642.53571.08601.08451.0845
H31.44912.53573.44632.78832.7883
H42.48701.08603.44631.77191.7719
H52.54441.08452.78831.77191.7894
H62.54441.08452.78831.77191.7894

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 106.100 Se1 C2 H5 110.268
Se1 C2 H6 110.268 C2 Se1 H3 95.083
H4 C2 H5 109.448 H4 C2 H6 109.448
H5 C2 H6 111.174
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability