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All results from a given calculation for CH3SSH (Hydrogen methyl disulfide)

using model chemistry: MP3=FULL/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP3=FULL/Def2TZVPP
 hartrees
Energy at 0K-836.211682
Energy at 298.15K 
HF Energy-835.299392
Nuclear repulsion energy149.740626
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 MP3=FULL/Def2TZVPP
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 3198 4.95      
2 A 3184 3184 4.57      
3 A 3094 3094 14.83      
4 A 2731 2731 2.84      
5 A 1504 1504 7.83      
6 A 1484 1484 8.29      
7 A 1374 1374 2.64      
8 A 992 992 3.75      
9 A 988 988 4.22      
10 A 907 907 4.65      
11 A 732 732 1.32      
12 A 526 526 0.48      
13 A 328 328 13.36      
14 A 246 246 0.12      
15 A 176 176 0.35      

Unscaled Zero Point Vibrational Energy (zpe) 10732.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10732.0 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 MP3=FULL/Def2TZVPP
ABC
0.56076 0.14817 0.12280

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/Def2TZVPP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.627 0.688 -0.005
S2 -0.477 -0.705 0.014
S3 1.342 0.243 -0.087
H4 1.536 0.435 1.220
H5 -1.477 1.293 -0.891
H6 -2.624 0.257 -0.026
H7 -1.514 1.292 0.886

Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C11.80703.00383.40231.08251.08581.0829
S21.80702.05382.60932.41032.35282.4141
S33.00382.05381.33523.11353.96633.1951
H43.40232.60931.33523.77764.34633.1867
H51.08252.41033.11353.77761.77111.7773
H61.08582.35283.96634.34631.77111.7703
H71.08292.41413.19513.18671.77731.7703

picture of Hydrogen methyl disulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 S3 101.970 S2 C1 H5 110.531
S2 C1 H6 106.141 S2 C1 H7 110.798
S2 S3 H4 98.469 H5 C1 H6 109.525
H5 C1 H7 110.321 H6 C1 H7 109.429
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability