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	hartrees
Energy at 0K	-836.783882
Energy at 298.15K
HF Energy	-836.783882
Nuclear repulsion energy	141.623556

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	239	227	5.36	10.67	0.61	0.76
2	A	310	295	19.17	7.86	0.65	0.79
3	A	658	626	3.89	15.43	0.18	0.31
4	A	935	888	5.62	10.65	0.52	0.68
5	A	1224	1163	0.92	23.03	0.69	0.82
6	A	1471	1398	1.94	17.90	0.74	0.85
7	A	2743	2607	1.68	129.75	0.15	0.26
8	A	3127	2972	6.58	100.05	0.11	0.20
9	B	261	248	45.80	1.05	0.75	0.86
10	B	733	697	1.42	1.49	0.75	0.86
11	B	782	744	26.60	11.26	0.75	0.86
12	B	1033	981	30.44	7.72	0.75	0.86
13	B	1283	1219	23.68	3.31	0.75	0.86
14	B	2743	2607	4.87	100.74	0.75	0.86
15	B	3189	3031	0.53	71.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.782
S2	0.000	1.544	-0.180
S3	0.000	-1.544	-0.180
H4	0.880	-0.054	1.424
H5	-0.880	0.054	1.424
H6	1.107	1.268	-0.887
H7	-1.107	-1.268	-0.887

	C1	S2	S3	H4	H5	H6	H7
C1		1.8191	1.8191	1.0904	1.0904	2.3704	2.3704
S2	1.8191		3.0879	2.4288	2.3597	1.3421	3.1037
S3	1.8191	3.0879		2.3597	2.4288	3.1037	1.3421
H4	1.0904	2.4288	2.3597		1.7624	2.6721	3.2806
H5	1.0904	2.3597	2.4288	1.7624		3.2806	2.6721
H6	2.3704	1.3421	3.1037	2.6721	3.2806		3.3666
H7	2.3704	3.1037	1.3421	3.2806	2.6721	3.3666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.977	C1	S3	H7	95.977
S2	C1	S3	116.152	S2	C1	H4	110.683
S2	C1	H5	105.646	S3	C1	H4	105.646
S3	C1	H5	110.683	H4	C1	H5	107.832

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: M06-2X/6-31G**

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	-0.534
2	S	-0.016
3	S	-0.016
4	H	0.197
5	H	0.197
6	H	0.087
7	H	0.087

	x	y	z	Total
	0.000	0.000	0.424	0.424
CHELPG
AIM
ESP

	x	y	z
x	5.348	0.126	0.000
y	0.126	7.883	0.000
z	0.000	0.000	5.527

<r²>	115.332
(<r²>)^1/2	10.739

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: M06-2X/6-31G**

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)