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

using model chemistry: MP4/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP4/cc-pV(T+d)Z
 hartrees
Energy at 0K-835.916777
Energy at 298.15K 
HF Energy-835.312865
Nuclear repulsion energy149.209015
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/cc-pV(T+d)Z
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 3151 3151        
2 A 3136 3136        
3 A 3043 3043        
4 A 2671 2671        
5 A 1484 1484        
6 A 1464 1464        
7 A 1346 1346        
8 A 976 976        
9 A 972 972        
10 A 887 887        
11 A 716 716        
12 A 519 519        
13 A 326 326        
14 A 240 240        
15 A 175 175        

Unscaled Zero Point Vibrational Energy (zpe) 10552.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10552.6 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/cc-pV(T+d)Z
ABC
0.55555 0.14732 0.12203

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pV(T+d)Z

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.633 0.690 -0.006
S2 -0.477 -0.709 0.015
S3 1.346 0.244 -0.087
H4 1.540 0.443 1.226
H5 -1.479 1.299 -0.895
H6 -2.636 0.258 -0.029
H7 -1.522 1.298 0.892

Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C11.81503.01293.41301.08871.09221.0892
S21.81502.05902.61982.42172.36572.4264
S33.01292.05901.34263.12203.98183.2081
H43.41302.61981.34263.78834.36453.1970
H51.08872.42173.12203.78831.78091.7871
H61.09222.36573.98184.36451.78091.7801
H71.08922.42643.20813.19701.78711.7801

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 101.922 S2 C1 H5 110.519
S2 C1 H6 106.254 S2 C1 H7 110.843
S2 S3 H4 98.543 H5 C1 H6 109.483
H5 C1 H7 110.272 H6 C1 H7 109.380
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability