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All results from a given calculation for CH3S (thiomethoxy)

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 C3V 2A'
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-437.367605
Energy at 298.15K-437.370324
HF Energy-437.101101
Nuclear repulsion energy48.148734
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 3144 3002        
2 A 3059 2921        
3 A 1523 1454        
4 A 1409 1345        
5 A 918 877        
6 A 739 705        
7 A 3163 3020        
8 A 1449 1383        
9 A 611 583        

Unscaled Zero Point Vibrational Energy (zpe) 8006.9 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 7645.0 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 MP4/6-31G*
ABC
5.26430 0.44033 0.43972

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)
S1 0.004 -0.697 0.000
C2 0.004 1.114 0.000
H3 -1.047 1.436 0.000
H4 0.482 1.516 0.899
H5 0.482 1.516 -0.899

Atom - Atom Distances (Å)
  S1 C2 H3 H4 H5
S11.81062.37792.43592.4359
C21.81061.09951.09471.0947
H32.37791.09951.77581.7758
H42.43591.09471.77581.7973
H52.43591.09471.77581.7973

picture of thiomethoxy state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 C1 H3 26.236 S2 C1 H4 24.704
S2 C1 H5 24.704 H3 C1 H4 43.274
H3 C1 H5 43.274 H4 C1 H5 43.297
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability