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All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: PM6

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM6
 hartrees
Energy at 0K 
Energy at 298.15K0.007482
HF Energy0.007482
Nuclear repulsion energy52.639434
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 PM6
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 2715 2884 106.02      
2 A 2685 2853 76.23      
3 A 1223 1300 38.12      
4 A 1040 1105 0.27      
5 A 849 902 2.62      
6 A 674 716 1.04      
7 A 230 244 17.07      
8 A 211 225 0.86      
9 B 2688 2855 269.00      
10 B 2643 2808 76.43      
11 B 1175 1248 12.19      
12 B 932 990 25.10      
13 B 802 852 17.70      
14 B 711 755 22.53      
15 B 160 170 128.00      

Unscaled Zero Point Vibrational Energy (zpe) 9369.0 cm-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 9953.6 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 PM6
ABC
0.82413 0.11115 0.10276

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM6

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.818
S2 0.000 1.502 -0.188
S3 0.000 -1.502 -0.188
H4 0.889 -0.045 1.480
H5 -0.889 0.045 1.480
H6 1.114 1.284 -0.921
H7 -1.114 -1.284 -0.921

Atom - Atom Distances (Å)
  C1 S2 S3 H4 H5 H6 H7
C11.80811.80811.10881.10882.43242.4324
S21.80813.00392.44252.38681.35103.0888
S31.80813.00392.38682.44253.08881.3510
H41.10882.44252.38681.77942.75393.3635
H51.10882.38682.44251.77943.36352.7539
H62.43241.35103.08882.75393.36353.3998
H72.43243.08881.35103.36352.75393.3998

picture of Methanedithiol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 S2 H6 99.684 C1 S3 H7 99.684
S2 C1 S3 112.332 S2 C1 H4 111.457
S2 C1 H5 107.384 S3 C1 H4 107.384
S3 C1 H5 111.457 H4 C1 H5 106.720
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability