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	hartrees
Energy at 0K	-835.885924
Energy at 298.15K
HF Energy	-835.289846
Nuclear repulsion energy	141.927175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3078	3038
2	A	2695	2660
3	A	1467	1447
4	A	1211	1195
5	A	914	902
6	A	648	640
7	A	295	291
8	A	217	214
9	B	3134	3093
10	B	2695	2659
11	B	1268	1252
12	B	1012	999
13	B	782	771
14	B	715	706
15	B	239	236

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.782
S2	0.000	1.540	-0.180
S3	0.000	-1.540	-0.180
H4	0.881	-0.053	1.421
H5	-0.881	0.053	1.421
H6	1.103	1.264	-0.890
H7	-1.103	-1.264	-0.890

	C1	S2	S3	H4	H5	H6	H7
C1		1.8151	1.8151	1.0898	1.0898	2.3685	2.3685
S2	1.8151		3.0792	2.4242	2.3554	1.3409	3.0956
S3	1.8151	3.0792		2.3554	2.4242	3.0956	1.3409
H4	1.0898	2.4242	2.3554		1.7647	2.6698	3.2779
H5	1.0898	2.3554	2.4242	1.7647		3.2779	2.6698
H6	2.3685	1.3409	3.0956	2.6698	3.2779		3.3559
H7	2.3685	3.0956	1.3409	3.2779	2.6698	3.3559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.099	C1	S3	H7	96.099
S2	C1	S3	116.037	S2	C1	H4	110.638
S2	C1	H5	105.620	S3	C1	H4	105.620
S3	C1	H5	110.638	H4	C1	H5	108.121

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: CCSD(T)/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: CCSD(T)/6-311+G(3df,2p)

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)