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	hartrees
Energy at 0K	-836.853604
Energy at 298.15K
HF Energy	-836.853604
Nuclear repulsion energy	141.933080

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	208	200	4.99	6.49	0.09	0.16
2	A	290	278	7.78	1.15	0.75	0.86
3	A	640	613	2.06	19.58	0.05	0.10
4	A	903	864	3.73	8.86	0.07	0.13
5	A	1201	1150	0.43	3.97	0.71	0.83
6	A	1443	1382	2.13	9.13	0.48	0.65
7	A	2697	2582	0.00	232.33	0.07	0.13
8	A	3078	2947	4.97	65.89	0.05	0.10
9	B	240	229	32.87	0.86	0.75	0.86
10	B	702	672	2.02	0.89	0.75	0.86
11	B	757	725	27.65	4.45	0.75	0.86
12	B	1004	962	16.73	1.97	0.75	0.86
13	B	1251	1198	22.99	0.59	0.75	0.86
14	B	2696	2581	0.04	109.42	0.75	0.86
15	B	3134	3001	1.86	55.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.769
S2	0.000	1.543	-0.178
S3	0.000	-1.543	-0.178
H4	0.878	-0.055	1.410
H5	-0.878	0.055	1.410
H6	1.126	1.301	-0.868
H7	-1.126	-1.301	-0.868

	C1	S2	S3	H4	H5	H6	H7
C1		1.8106	1.8106	1.0886	1.0886	2.3748	2.3748
S2	1.8106		3.0859	2.4182	2.3468	1.3421	3.1355
S3	1.8106	3.0859		2.3468	2.4182	3.1355	1.3421
H4	1.0886	2.4182	2.3468		1.7598	2.6625	3.2797
H5	1.0886	2.3468	2.4182	1.7598		3.2797	2.6625
H6	2.3748	1.3421	3.1355	2.6625	3.2797		3.4411
H7	2.3748	3.1355	1.3421	3.2797	2.6625	3.4411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.617	C1	S3	H7	96.617
S2	C1	S3	116.900	S2	C1	H4	110.562
S2	C1	H5	105.360	S3	C1	H4	105.360
S3	C1	H5	110.562	H4	C1	H5	107.865

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B3PW91/6-311+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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Number	Element	Mulliken
1	C	-0.052
2	S	-0.291
3	S	-0.291
4	H	0.165
5	H	0.165
6	H	0.152
7	H	0.152

	x	y	z	Total
	0.000	0.000	0.493	0.493
CHELPG
AIM
ESP

	x	y	z
x	7.075	0.386	0.000
y	0.386	10.501	0.000
z	0.000	0.000	7.531

<r²>	115.136
(<r²>)^1/2	10.730

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)