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

using model chemistry: MP2/CEP-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 MP2/CEP-31G
 hartrees
Energy at 0K-17.038330
Energy at 298.15K-17.040330
HF Energy-16.910297
Nuclear repulsion energy19.993477
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/CEP-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' 3187 3080 25.39      
2 A' 3061 2958 48.55      
3 A' 2291 2214 147.34      
4 A' 1483 1433 7.27      
5 A' 1386 1340 10.61      
6 A' 1024 990 37.11      
7 A' 712 688 3.39      
8 A' 564 545 0.10      
9 A" 3188 3080 30.81      
10 A" 1475 1425 9.17      
11 A" 944 912 14.07      
12 A" 216 209 11.14      

Unscaled Zero Point Vibrational Energy (zpe) 9765.2 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 9436.2 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/CEP-31G
ABC
3.04640 0.29192 0.28120

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 -0.032 -0.436 0.000
C2 -0.032 1.587 0.000
H3 1.466 -0.550 0.000
H4 -1.096 1.895 0.000
H5 0.464 1.976 0.909
H6 0.464 1.976 -0.909

Atom - Atom Distances (Å)
  Se1 C2 H3 H4 H5 H6
Se12.02321.50252.56172.62492.6249
C22.02322.61001.10731.10641.1064
H31.50252.61003.54112.86532.8653
H42.56171.10733.54111.80771.8077
H52.62491.10642.86531.80771.8180
H62.62491.10642.86531.80771.8180

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 106.109 Se1 C2 H5 110.572
Se1 C2 H6 110.572 C2 Se1 H3 94.354
H4 C2 H5 109.497 H4 C2 H6 109.497
H5 C2 H6 110.492
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability