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	hartrees
Energy at 0K	-836.795637
Energy at 298.15K
HF Energy	-836.795637
Nuclear repulsion energy	142.156571

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	205	196	6.37	6.58	0.59	0.74
2	A	298	283	10.00	3.80	0.49	0.66
3	A	657	625	3.43	15.15	0.15	0.26
4	A	923	879	4.65	7.38	0.33	0.49
5	A	1202	1145	0.38	13.20	0.70	0.82
6	A	1453	1384	0.79	14.56	0.75	0.86
7	A	2728	2598	0.08	110.64	0.12	0.21
8	A	3113	2964	5.02	89.70	0.10	0.18
9	B	226	215	37.70	0.22	0.75	0.86
10	B	720	686	0.92	0.93	0.75	0.86
11	B	786	749	23.07	8.13	0.75	0.86
12	B	1017	969	20.19	5.07	0.75	0.86
13	B	1256	1196	25.84	1.34	0.75	0.86
14	B	2727	2598	0.13	77.99	0.75	0.86
15	B	3175	3024	0.58	63.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.782
S2	0.000	1.536	-0.179
S3	0.000	-1.536	-0.179
H4	0.881	-0.053	1.421
H5	-0.881	0.053	1.421
H6	1.095	1.253	-0.898
H7	-1.095	-1.253	-0.898

	C1	S2	S3	H4	H5	H6	H7
C1		1.8122	1.8122	1.0897	1.0897	2.3647	2.3647
S2	1.8122		3.0729	2.4218	2.3529	1.3405	3.0817
S3	1.8122	3.0729		2.3529	2.4218	3.0817	1.3405
H4	1.0897	2.4218	2.3529		1.7649	2.6707	3.2747
H5	1.0897	2.3529	2.4218	1.7649		3.2747	2.6707
H6	2.3647	1.3405	3.0817	2.6707	3.2747		3.3281
H7	2.3647	3.0817	1.3405	3.2747	2.6707	3.3281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.035	C1	S3	H7	96.035
S2	C1	S3	115.954	S2	C1	H4	110.654
S2	C1	H5	105.634	S3	C1	H4	105.634
S3	C1	H5	110.654	H4	C1	H5	108.152

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: M06-2X/6-31G(2df,p)

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	-0.270
2	S	-0.227
3	S	-0.227
4	H	0.183
5	H	0.183
6	H	0.179
7	H	0.179

	x	y	z	Total
	0.000	0.000	0.447	0.447
CHELPG
AIM
ESP

	x	y	z
x	5.824	0.187	0.000
y	0.187	8.661	0.000
z	0.000	0.000	6.124

<r²>	114.306
(<r²>)^1/2	10.691

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)