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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-2438.044323
Energy at 298.15K-2438.046338
HF Energy-2437.761969
Nuclear repulsion energy99.331791
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 CCSD(T)/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' 3190 3069        
2 A' 3092 2974        
3 A' 2370 2280        
4 A' 1530 1472        
5 A' 1363 1312        
6 A' 1027 988        
7 A' 737 709        
8 A' 580 558        
9 A" 3201 3080        
10 A" 1522 1464        
11 A" 931 896        
12 A" 216 208        

Unscaled Zero Point Vibrational Energy (zpe) 9878.7 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 9504.3 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 CCSD(T)/6-31G*
ABC
3.09819 0.30670 0.29510

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 -0.032 -0.425 0.000
C2 -0.032 1.548 0.000
H3 1.458 -0.549 0.000
H4 -1.083 1.852 0.000
H5 0.457 1.923 0.902
H6 0.457 1.923 -0.902

Atom - Atom Distances (Å)
  Se1 C2 H3 H4 H5 H6
Se11.97301.49552.50742.56182.5618
C21.97302.57291.09391.09221.0922
H31.49552.57293.49602.81522.8152
H42.50741.09393.49601.78621.7862
H52.56181.09222.81521.78621.8038
H62.56181.09222.81521.78621.8038

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 106.116 Se1 C2 H5 110.048
Se1 C2 H6 110.048 C2 Se1 H3 94.771
H4 C2 H5 109.585 H4 C2 H6 109.585
H5 C2 H6 111.322
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability