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	hartrees
Energy at 0K	-836.758400
Energy at 298.15K
HF Energy	-836.758400
Nuclear repulsion energy	138.080262

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	240	240	13.06	20.17	0.64	0.78
2	A	291	291	30.46	13.10	0.65	0.79
3	A	623	623	6.58	22.52	0.19	0.32
4	A	888	888	6.18	17.84	0.63	0.77
5	A	1231	1231	1.20	26.89	0.71	0.83
6	A	1502	1502	5.41	19.83	0.75	0.86
7	A	2556	2556	10.65	151.76	0.18	0.31
8	A	3159	3159	5.74	95.19	0.10	0.19
9	B	235	235	64.36	3.61	0.75	0.86
10	B	730	730	12.51	0.29	0.75	0.86
11	B	737	737	30.38	18.38	0.75	0.86
12	B	1012	1012	32.16	10.06	0.75	0.86
13	B	1308	1308	19.01	2.35	0.75	0.86
14	B	2556	2556	39.36	122.44	0.75	0.86
15	B	3238	3238	0.09	67.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.808
S2	0.000	1.586	-0.186
S3	0.000	-1.586	-0.186
H4	0.886	-0.052	1.438
H5	-0.886	0.052	1.438
H6	1.154	1.338	-0.884
H7	-1.154	-1.338	-0.884

	C1	S2	S3	H4	H5	H6	H7
C1		1.8717	1.8717	1.0884	1.0884	2.4462	2.4462
S2	1.8717		3.1720	2.4709	2.4036	1.3713	3.2201
S3	1.8717	3.1720		2.4036	2.4709	3.2201	1.3713
H4	1.0884	2.4709	2.4036		1.7744	2.7193	3.3477
H5	1.0884	2.4036	2.4709	1.7744		3.3477	2.7193
H6	2.4462	1.3713	3.2201	2.7193	3.3477		3.5344
H7	2.4462	3.2201	1.3713	3.3477	2.7193	3.5344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.711	C1	S3	H7	96.711
S2	C1	S3	115.845	S2	C1	H4	110.359
S2	C1	H5	105.506	S3	C1	H4	105.506
S3	C1	H5	110.359	H4	C1	H5	109.204

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: wB97X-D/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	-0.750
2	S	0.047
3	S	0.047
4	H	0.247
5	H	0.247
6	H	0.081
7	H	0.081

	x	y	z	Total
	0.000	0.000	0.474	0.474
CHELPG
AIM
ESP

	x	y	z
x	5.246	0.085	0.000
y	0.085	7.907	0.000
z	0.000	0.000	5.173

<r²>	120.945
(<r²>)^1/2	10.998

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: wB97X-D/6-31G

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)