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

using model chemistry: QCISD(T)/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at QCISD(T)/daug-cc-pVDZ
 hartrees
Energy at 0K-835.771626
Energy at 298.15K 
HF Energy-835.266314
Nuclear repulsion energy146.536931
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 QCISD(T)/daug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3137 3137        
2 A 3121 3121        
3 A 3024 3024        
4 A 2639 2639        
5 A 1453 1453        
6 A 1437 1437        
7 A 1327 1327        
8 A 964 964        
9 A 962 962        
10 A 864 864        
11 A 697 697        
12 A 486 486        
13 A 308 308        
14 A 235 235        
15 A 169 169        

Unscaled Zero Point Vibrational Energy (zpe) 10411.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10411.5 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 QCISD(T)/daug-cc-pVDZ
ABC
0.52948 0.14287 0.11789

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/daug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.639 0.719 -0.005
S2 -0.502 -0.725 0.013
S3 1.372 0.244 -0.088
H4 1.555 0.424 1.249
H5 -1.460 1.334 -0.901
H6 -2.663 0.304 -0.038
H7 -1.516 1.323 0.909

Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C11.83853.04963.44391.10171.10501.1021
S21.83852.11232.66032.44892.39362.4547
S33.04962.11231.36113.14234.03543.2401
H43.44392.66031.36113.81374.41083.2176
H51.10172.44893.14233.81371.80361.8111
H61.10502.39364.03544.41081.80361.8026
H71.10212.45473.24013.21761.81111.8026

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 100.823 S2 C1 H5 110.265
S2 C1 H6 106.122 S2 C1 H7 110.675
S2 S3 H4 97.623 H5 C1 H6 109.635
H5 C1 H7 110.530 H6 C1 H7 109.514
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability