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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-2440.252423
Energy at 298.15K-2440.254455
HF Energy-2439.991444
Nuclear repulsion energy99.913998
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' 3213 3053 4.57      
2 A' 3107 2953 17.44      
3 A' 2405 2286 18.05      
4 A' 1526 1450 9.26      
5 A' 1369 1301 7.92      
6 A' 1030 979 19.91      
7 A' 732 696 0.81      
8 A' 607 577 0.03      
9 A" 3221 3061 4.10      
10 A" 1517 1441 6.47      
11 A" 949 902 10.70      
12 A" 207 197 7.58      

Unscaled Zero Point Vibrational Energy (zpe) 9941.6 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 9447.5 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
3.15299 0.30979 0.29821

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 -0.032 -0.423 0.000
C2 -0.032 1.541 0.000
H3 1.442 -0.550 0.000
H4 -1.078 1.842 0.000
H5 0.452 1.925 0.896
H6 0.452 1.925 -0.896

Atom - Atom Distances (Å)
  Se1 C2 H3 H4 H5 H6
Se11.96361.47932.49552.55912.5591
C21.96362.55751.08941.08801.0880
H31.47932.55753.47492.81162.8116
H42.49551.08943.47491.77521.7752
H52.55911.08802.81161.77521.7912
H62.55911.08802.81161.77521.7912

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 106.084 Se1 C2 H5 110.683
Se1 C2 H6 110.683 C2 Se1 H3 94.908
H4 C2 H5 109.233 H4 C2 H6 109.233
H5 C2 H6 110.797
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability