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	hartrees
Energy at 0K	-836.678261
Energy at 298.15K
HF Energy	-836.468748
Nuclear repulsion energy	141.656466

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	215	206	3.98	4.54	0.37	0.54
2	A	292	280	7.50	1.21	0.17	0.29
3	A	640	614	2.57	15.65	0.14	0.24
4	A	909	872	3.70	8.90	0.08	0.15
5	A	1214	1164	0.55	3.24	0.72	0.84
6	A	1467	1407	1.09	9.06	0.60	0.75
7	A	2713	2603	0.00	146.47	0.06	0.12
8	A	3106	2980	5.58	106.61	0.06	0.12
9	B	240	230	32.69	0.21	0.75	0.86
10	B	716	687	1.50	0.42	0.75	0.86
11	B	758	728	25.77	5.78	0.75	0.86
12	B	1012	971	16.21	1.02	0.75	0.86
13	B	1266	1215	24.90	0.06	0.75	0.86
14	B	2712	2602	0.09	51.42	0.75	0.86
15	B	3155	3026	1.57	55.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.779
S2	0.000	1.546	-0.179
S3	0.000	-1.546	-0.179
H4	0.878	-0.053	1.414
H5	-0.878	0.053	1.414
H6	1.111	1.284	-0.882
H7	-1.111	-1.284	-0.882

	C1	S2	S3	H4	H5	H6	H7
C1		1.8184	1.8184	1.0848	1.0848	2.3752	2.3752
S2	1.8184		3.0911	2.4218	2.3531	1.3401	3.1204
S3	1.8184	3.0911		2.3531	2.4218	3.1204	1.3401
H4	1.0848	2.4218	2.3531		1.7583	2.6676	3.2776
H5	1.0848	2.3531	2.4218	1.7583		3.2776	2.6676
H6	2.3752	1.3401	3.1204	2.6676	3.2776		3.3965
H7	2.3752	3.1204	1.3401	3.2776	2.6676	3.3965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.352	C1	S3	H7	96.352
S2	C1	S3	116.412	S2	C1	H4	110.503
S2	C1	H5	105.491	S3	C1	H4	105.491
S3	C1	H5	110.503	H4	C1	H5	108.272

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)