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	hartrees
Energy at 0K	-836.793893
Energy at 298.15K
HF Energy	-836.793893
Nuclear repulsion energy	136.259894

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	225	225	8.54	21.82	0.58	0.74
2	A	284	284	27.83	14.53	0.67	0.80
3	A	572	572	5.92	20.47	0.19	0.32
4	A	856	856	4.86	17.51	0.54	0.70
5	A	1188	1188	2.02	26.08	0.69	0.82
6	A	1460	1460	2.23	19.59	0.75	0.86
7	A	2459	2459	16.34	144.47	0.18	0.31
8	A	3083	3083	11.00	101.76	0.10	0.18
9	B	242	242	60.39	3.89	0.75	0.86
10	B	639	639	68.39	8.85	0.75	0.86
11	B	707	707	0.06	5.36	0.75	0.86
12	B	977	977	25.93	11.69	0.75	0.86
13	B	1256	1256	28.32	4.13	0.75	0.86
14	B	2460	2460	61.30	113.49	0.75	0.86
15	B	3167	3167	1.90	68.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.816
S2	0.000	1.612	-0.189
S3	0.000	-1.612	-0.189
H4	0.894	-0.055	1.443
H5	-0.894	0.055	1.443
H6	1.174	1.354	-0.874
H7	-1.174	-1.354	-0.874

	C1	S2	S3	H4	H5	H6	H7
C1		1.8990	1.8990	1.0931	1.0931	2.4633	2.4633
S2	1.8990		3.2232	2.4978	2.4252	1.3832	3.2626
S3	1.8990	3.2232		2.4252	2.4978	3.2626	1.3832
H4	1.0931	2.4978	2.4252		1.7909	2.7265	3.3659
H5	1.0931	2.4252	2.4978	1.7909		3.3659	2.7265
H6	2.4633	1.3832	3.2626	2.7265	3.3659		3.5842
H7	2.4633	3.2626	1.3832	3.3659	2.7265	3.5842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.992	C1	S3	H7	95.992
S2	C1	S3	116.128	S2	C1	H4	110.267
S2	C1	H5	105.089	S3	C1	H4	105.089
S3	C1	H5	110.267	H4	C1	H5	110.013

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B97D3/6-31G

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	-0.676
2	S	0.037
3	S	0.037
4	H	0.227
5	H	0.227
6	H	0.074
7	H	0.074

	x	y	z	Total
	0.000	0.000	0.505	0.505
CHELPG
AIM
ESP

	x	y	z
x	5.349	0.103	0.000
y	0.103	8.602	0.000
z	0.000	0.000	5.226

<r²>	123.731
(<r²>)^1/2	11.123

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B97D3/6-31G

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)