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	hartrees
Energy at 0K	-836.980089
Energy at 298.15K
HF Energy	-836.980089
Nuclear repulsion energy	141.185850

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	202	195	3.53	5.47	0.38	0.55
2	A	287	277	8.72	1.04	0.17	0.30
3	A	626	605	2.95	15.07	0.14	0.24
4	A	889	858	3.41	9.75	0.08	0.15
5	A	1198	1156	0.57	3.54	0.73	0.84
6	A	1456	1405	0.83	9.23	0.63	0.77
7	A	2684	2591	0.08	144.85	0.07	0.13
8	A	3075	2968	6.48	109.01	0.07	0.12
9	B	237	228	34.36	0.21	0.75	0.86
10	B	695	671	2.82	0.43	0.75	0.86
11	B	731	706	32.67	5.25	0.75	0.86
12	B	998	964	15.22	1.11	0.75	0.86
13	B	1248	1205	28.25	0.07	0.75	0.86
14	B	2684	2590	0.51	53.99	0.75	0.86
15	B	3132	3023	1.64	59.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.779
S2	0.000	1.551	-0.180
S3	0.000	-1.551	-0.180
H4	0.881	-0.055	1.415
H5	-0.881	0.055	1.415
H6	1.123	1.299	-0.875
H7	-1.123	-1.299	-0.875

	C1	S2	S3	H4	H5	H6	H7
C1		1.8236	1.8236	1.0882	1.0882	2.3843	2.3843
S2	1.8236		3.1025	2.4287	2.3580	1.3447	3.1414
S3	1.8236	3.1025		2.3580	2.4287	3.1414	1.3447
H4	1.0882	2.4287	2.3580		1.7662	2.6712	3.2880
H5	1.0882	2.3580	2.4287	1.7662		3.2880	2.6712
H6	2.3843	1.3447	3.1414	2.6712	3.2880		3.4339
H7	2.3843	3.1414	1.3447	3.2880	2.6712	3.4339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.449	C1	S3	H7	96.449
S2	C1	S3	116.563	S2	C1	H4	110.478
S2	C1	H5	105.342	S3	C1	H4	105.342
S3	C1	H5	110.478	H4	C1	H5	108.488

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	C	-0.098
2	S	-0.208
3	S	-0.208
4	H	0.143
5	H	0.143
6	H	0.115
7	H	0.115

	x	y	z	Total
	0.000	0.000	0.509	0.509
CHELPG
AIM
ESP

	x	y	z
x	7.356	0.402	0.000
y	0.402	10.870	0.000
z	0.000	0.000	7.852

<r²>	116.156
(<r²>)^1/2	10.778

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)