return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-2440.430871
Energy at 298.15K-2440.432914
HF Energy-2440.043945
Nuclear repulsion energy100.371104
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/TZVP
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' 3230 3062 4.94      
2 A' 3121 2959 18.03      
3 A' 2526 2395 20.91      
4 A' 1504 1426 6.84      
5 A' 1360 1289 13.09      
6 A' 1028 974 16.85      
7 A' 735 697 1.05      
8 A' 609 578 0.04      
9 A" 3237 3068 4.24      
10 A" 1485 1407 3.58      
11 A" 941 892 7.63      
12 A" 211 200 7.70      

Unscaled Zero Point Vibrational Energy (zpe) 9994.0 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 9473.3 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/TZVP
ABC
3.20628 0.31145 0.30013

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

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 1.415 -0.551 0.000
H4 -1.076 1.834 0.000
H5 0.452 1.917 0.893
H6 0.452 1.917 -0.893

Atom - Atom Distances (Å)
  Se1 C2 H3 H4 H5 H6
Se11.95661.45222.48532.54902.5490
C21.95662.53851.08651.08501.0850
H31.45222.53853.44842.79522.7952
H42.48531.08653.44841.77211.7721
H52.54901.08502.79521.77211.7868
H62.54901.08502.79521.77211.7868

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 105.942 Se1 C2 H5 110.575
Se1 C2 H6 110.575 C2 Se1 H3 95.116
H4 C2 H5 109.383 H4 C2 H6 109.383
H5 C2 H6 110.853
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability