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	hartrees
Energy at 0K	-836.583884
Energy at 298.15K
HF Energy	-836.428774
Nuclear repulsion energy	140.567752

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	219	219	4.04	5.17	0.37	0.54
2	A	291	291	8.06	1.25	0.18	0.30
3	A	632	632	2.96	17.02	0.13	0.24
4	A	895	895	3.76	9.74	0.08	0.16
5	A	1197	1197	0.52	3.59	0.72	0.84
6	A	1433	1433	0.76	9.68	0.61	0.76
7	A	2701	2701	0.03	155.95	0.06	0.12
8	A	3100	3100	7.16	109.18	0.06	0.12
9	B	240	240	33.99	0.17	0.75	0.86
10	B	706	706	1.49	0.49	0.75	0.86
11	B	751	751	29.93	6.19	0.75	0.86
12	B	997	997	15.10	1.17	0.75	0.86
13	B	1244	1244	27.87	0.07	0.75	0.86
14	B	2700	2700	0.41	52.99	0.75	0.86
15	B	3164	3164	1.62	58.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.785
S2	0.000	1.557	-0.181
S3	0.000	-1.557	-0.181
H4	0.886	-0.054	1.426
H5	-0.886	0.054	1.426
H6	1.123	1.294	-0.887
H7	-1.123	-1.294	-0.887

	C1	S2	S3	H4	H5	H6	H7
C1		1.8321	1.8321	1.0953	1.0953	2.3938	2.3938
S2	1.8321		3.1133	2.4420	2.3720	1.3525	3.1439
S3	1.8321	3.1133		2.3720	2.4420	3.1439	1.3525
H4	1.0953	2.4420	2.3720		1.7763	2.6873	3.3054
H5	1.0953	2.3720	2.4420	1.7763		3.3054	2.6873
H6	2.3938	1.3525	3.1439	2.6873	3.3054		3.4268
H7	2.3938	3.1439	1.3525	3.3054	2.6873	3.4268

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.312	C1	S3	H7	96.312
S2	C1	S3	116.349	S2	C1	H4	110.523
S2	C1	H5	105.465	S3	C1	H4	105.465
S3	C1	H5	110.523	H4	C1	H5	108.359

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVDZ

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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All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)