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	hartrees
Energy at 0K	-836.898410
Energy at 298.15K
HF Energy	-836.898410
Nuclear repulsion energy	141.297158

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	237	227	10.79	12.22	0.67	0.80
2	A	299	286	14.86	8.60	0.66	0.80
3	A	647	619	2.91	14.96	0.16	0.28
4	A	915	875	5.12	6.92	0.43	0.60
5	A	1229	1176	1.75	13.27	0.68	0.81
6	A	1456	1392	2.34	12.73	0.73	0.84
7	A	2737	2618	0.46	144.14	0.16	0.28
8	A	3105	2970	8.73	99.76	0.09	0.17
9	B	258	246	41.95	2.99	0.75	0.86
10	B	718	687	2.79	0.56	0.75	0.86
11	B	768	734	34.47	9.52	0.75	0.86
12	B	1025	980	32.32	4.86	0.75	0.86
13	B	1288	1232	25.87	0.83	0.75	0.86
14	B	2737	2618	1.93	96.97	0.75	0.86
15	B	3164	3026	0.92	65.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.770
S2	0.000	1.551	-0.180
S3	0.000	-1.551	-0.180
H4	0.878	-0.052	1.413
H5	-0.878	0.052	1.413
H6	1.146	1.321	-0.843
H7	-1.146	-1.321	-0.843

	C1	S2	S3	H4	H5	H6	H7
C1		1.8194	1.8194	1.0891	1.0891	2.3794	2.3794
S2	1.8194		3.1029	2.4249	2.3569	1.3438	3.1632
S3	1.8194	3.1029		2.3569	2.4249	3.1632	1.3438
H4	1.0891	2.4249	2.3569		1.7590	2.6544	3.2854
H5	1.0891	2.3569	2.4249	1.7590		3.2854	2.6544
H6	2.3794	1.3438	3.1632	2.6544	3.2854		3.4984
H7	2.3794	3.1632	1.3438	3.2854	2.6544	3.4984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.403	C1	S3	H7	96.403
S2	C1	S3	117.017	S2	C1	H4	110.435
S2	C1	H5	105.491	S3	C1	H4	105.491
S3	C1	H5	110.435	H4	C1	H5	107.710

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: wB97X-D/6-311G**

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	-0.541
2	S	-0.016
3	S	-0.016
4	H	0.197
5	H	0.197
6	H	0.090
7	H	0.090

	x	y	z	Total
	0.000	0.000	0.437	0.437
CHELPG
AIM
ESP

	x	y	z
x	5.614	0.086	0.000
y	0.086	8.645	0.000
z	0.000	0.000	5.614

<r²>	116.452
(<r²>)^1/2	10.791

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)