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

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G
 hartrees
Energy at 0K-2413.356081
Energy at 298.15K-2413.358124
HF Energy-2413.276217
Nuclear repulsion energy100.114616
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=FULL/STO-3G
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' 3560 3164 0.28      
2 A' 3369 2995 1.42      
3 A' 2753 2447 5.74      
4 A' 1729 1537 3.20      
5 A' 1563 1389 12.72      
6 A' 1153 1025 19.56      
7 A' 849 755 4.45      
8 A' 723 642 0.91      
9 A" 3546 3152 2.71      
10 A" 1722 1531 2.75      
11 A" 1060 942 0.35      
12 A" 204 181 12.45      

Unscaled Zero Point Vibrational Energy (zpe) 11114.9 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 9880.0 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=FULL/STO-3G
ABC
3.16374 0.31096 0.29941

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 -0.032 -0.423 0.000
C2 -0.032 1.528 0.000
H3 1.423 -0.521 0.000
H4 -1.077 1.876 0.000
H5 0.468 1.933 0.896
H6 0.468 1.933 -0.896

Atom - Atom Distances (Å)
  Se1 C2 H3 H4 H5 H6
Se11.95091.45862.52582.57022.5702
C21.95092.51321.10181.10341.1034
H31.45862.51323.46412.78222.7822
H42.52581.10183.46411.78701.7870
H52.57021.10342.78221.78701.7924
H62.57021.10342.78221.78701.7924

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 108.440 Se1 C2 H5 111.564
Se1 C2 H6 111.564 C2 Se1 H3 93.855
H4 C2 H5 108.268 H4 C2 H6 108.268
H5 C2 H6 108.629
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability