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	hartrees
Energy at 0K	-836.704879
Energy at 298.15K
HF Energy	-836.704879
Nuclear repulsion energy	138.483848

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	254	254	1.34	15.49	0.56	0.72
2	A	314	314	38.48	20.04	0.74	0.85
3	A	628	628	6.10	22.84	0.19	0.32
4	A	896	896	6.63	18.44	0.61	0.76
5	A	1224	1224	1.11	28.14	0.71	0.83
6	A	1500	1500	4.34	20.46	0.75	0.86
7	A	2553	2553	10.03	154.82	0.16	0.28
8	A	3172	3172	4.14	100.38	0.10	0.19
9	B	274	274	64.36	3.18	0.75	0.86
10	B	736	736	3.37	2.42	0.75	0.86
11	B	748	748	33.01	17.74	0.75	0.86
12	B	1012	1012	33.34	10.36	0.75	0.86
13	B	1301	1301	18.30	2.73	0.75	0.86
14	B	2553	2553	35.67	131.42	0.75	0.86
15	B	3246	3246	0.02	70.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.813
S2	0.000	1.579	-0.186
S3	0.000	-1.579	-0.186
H4	0.885	-0.053	1.442
H5	-0.885	0.053	1.442
H6	1.130	1.302	-0.912
H7	-1.130	-1.302	-0.912

	C1	S2	S3	H4	H5	H6	H7
C1		1.8679	1.8679	1.0872	1.0872	2.4387	2.4387
S2	1.8679		3.1576	2.4685	2.4003	1.3717	3.1791
S3	1.8679	3.1576		2.4003	2.4685	3.1791	1.3717
H4	1.0872	2.4685	2.4003		1.7731	2.7269	3.3412
H5	1.0872	2.4003	2.4685	1.7731		3.3412	2.7269
H6	2.4387	1.3717	3.1791	2.7269	3.3412		3.4492
H7	2.4387	3.1791	1.3717	3.3412	2.7269	3.4492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.464	C1	S3	H7	96.464
S2	C1	S3	115.396	S2	C1	H4	110.501
S2	C1	H5	105.572	S3	C1	H4	105.572
S3	C1	H5	110.501	H4	C1	H5	109.259

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	-0.751
2	S	0.059
3	S	0.059
4	H	0.241
5	H	0.241
6	H	0.075
7	H	0.075

	x	y	z	Total
	0.000	0.000	0.419	0.419
CHELPG
AIM
ESP

	x	y	z
x	5.246	0.084	0.000
y	0.084	7.929	0.000
z	0.000	0.000	5.306

<r²>	120.237
(<r²>)^1/2	10.965

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)