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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-2440.287507
Energy at 298.15K-2440.289547
HF Energy-2440.000963
Nuclear repulsion energy100.166439
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 MP2/6-311G**
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' 3212 3052 4.78      
2 A' 3106 2951 16.99      
3 A' 2511 2386 19.68      
4 A' 1504 1429 7.00      
5 A' 1347 1279 11.55      
6 A' 1024 973 18.73      
7 A' 734 698 0.68      
8 A' 609 579 0.01      
9 A" 3219 3059 4.37      
10 A" 1491 1417 4.43      
11 A" 938 891 8.45      
12 A" 211 201 6.44      

Unscaled Zero Point Vibrational Energy (zpe) 9952.7 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 9457.1 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 MP2/6-311G**
ABC
3.17971 0.31061 0.29924

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 -0.031 -0.422 0.000
C2 -0.031 1.537 0.000
H3 1.423 -0.548 0.000
H4 -1.079 1.838 0.000
H5 0.454 1.919 0.897
H6 0.454 1.919 -0.897

Atom - Atom Distances (Å)
  Se1 C2 H3 H4 H5 H6
Se11.95881.45922.49152.55372.5537
C21.95882.54141.09061.08891.0889
H31.45922.54143.45732.79792.7979
H42.49151.09063.45731.77821.7782
H52.55371.08892.79791.77821.7931
H62.55371.08892.79791.77821.7931

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 106.052 Se1 C2 H5 110.567
Se1 C2 H6 110.567 C2 Se1 H3 94.942
H4 C2 H5 109.346 H4 C2 H6 109.346
H5 C2 H6 110.839
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability