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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-2438.042767
Energy at 298.15K-2438.044788
HF Energy-2437.762059
Nuclear repulsion energy99.405093
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 MP4/6-31G*
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' 3198 3054        
2 A' 3096 2956        
3 A' 2397 2288        
4 A' 1532 1463        
5 A' 1366 1304        
6 A' 1029 983        
7 A' 739 705        
8 A' 583 557        
9 A" 3209 3064        
10 A" 1524 1455        
11 A" 933 891        
12 A" 217 207        

Unscaled Zero Point Vibrational Energy (zpe) 9911.5 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 9463.5 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 MP4/6-31G*
ABC
3.10417 0.30709 0.29549

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 -0.032 -0.424 0.000
C2 -0.032 1.547 0.000
H3 1.455 -0.549 0.000
H4 -1.083 1.851 0.000
H5 0.457 1.922 0.902
H6 0.457 1.922 -0.902

Atom - Atom Distances (Å)
  Se1 C2 H3 H4 H5 H6
Se11.97161.49272.50602.56102.5610
C21.97162.57051.09371.09211.0921
H31.49272.57053.49312.81392.8139
H42.50601.09373.49311.78571.7857
H52.56101.09212.81391.78571.8032
H62.56101.09212.81391.78571.8032

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 106.111 Se1 C2 H5 110.089
Se1 C2 H6 110.089 C2 Se1 H3 94.798
H4 C2 H5 109.562 H4 C2 H6 109.562
H5 C2 H6 111.292
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability