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

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-2413.355476
Energy at 298.15K-2413.357518
HF Energy-2413.276204
Nuclear repulsion energy100.102756
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/STO-3G
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' 3559 3103 0.28      
2 A' 3368 2937 1.42      
3 A' 2753 2400 5.73      
4 A' 1729 1508 3.19      
5 A' 1563 1363 12.77      
6 A' 1153 1005 19.53      
7 A' 849 740 4.45      
8 A' 722 630 0.92      
9 A" 3545 3091 2.72      
10 A" 1722 1501 2.74      
11 A" 1060 924 0.35      
12 A" 204 177 12.46      

Unscaled Zero Point Vibrational Energy (zpe) 11113.2 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 9689.6 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/STO-3G
ABC
3.16317 0.31088 0.29933

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 -0.032 -0.423 0.000
C2 -0.032 1.528 0.000
H3 1.423 -0.521 0.000
H4 -1.077 1.876 0.000
H5 0.468 1.933 0.896
H6 0.468 1.933 -0.896

Atom - Atom Distances (Å)
  Se1 C2 H3 H4 H5 H6
Se11.95121.45862.52602.57042.5704
C21.95122.51351.10181.10351.1035
H31.45862.51353.46442.78242.7824
H42.52601.10183.46441.78721.7872
H52.57041.10352.78241.78721.7926
H62.57041.10352.78241.78721.7926

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 108.434 Se1 C2 H5 111.557
Se1 C2 H6 111.557 C2 Se1 H3 93.856
H4 C2 H5 108.276 H4 C2 H6 108.276
H5 C2 H6 108.636
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability