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	hartrees
Energy at 0K	-836.366606
Energy at 298.15K
HF Energy	-836.296434
Nuclear repulsion energy	136.895311

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	232	232	9.47	21.14	0.62	0.77
2	A	285	285	28.97	14.87	0.67	0.80
3	A	597	597	5.76	22.43	0.18	0.30
4	A	876	876	5.23	17.84	0.62	0.77
5	A	1225	1225	1.60	26.19	0.71	0.83
6	A	1506	1506	2.51	20.31	0.75	0.86
7	A	2522	2522	12.65	149.00	0.18	0.31
8	A	3158	3158	7.11	93.34	0.11	0.20
9	B	234	234	57.79	3.77	0.75	0.86
10	B	699	699	43.66	12.14	0.75	0.86
11	B	723	723	0.38	6.90	0.75	0.86
12	B	1003	1003	30.46	10.46	0.75	0.86
13	B	1301	1301	25.61	2.54	0.75	0.86
14	B	2522	2522	45.61	121.12	0.75	0.86
15	B	3236	3236	0.39	65.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.812
S2	0.000	1.604	-0.187
S3	0.000	-1.604	-0.187
H4	0.887	-0.054	1.439
H5	-0.887	0.054	1.439
H6	1.158	1.356	-0.887
H7	-1.158	-1.356	-0.887

	C1	S2	S3	H4	H5	H6	H7
C1		1.8896	1.8896	1.0880	1.0880	2.4635	2.4635
S2	1.8896		3.2077	2.4859	2.4156	1.3759	3.2550
S3	1.8896	3.2077		2.4156	2.4859	3.2550	1.3759
H4	1.0880	2.4859	2.4156		1.7781	2.7337	3.3606
H5	1.0880	2.4156	2.4859	1.7781		3.3606	2.7337
H6	2.4635	1.3759	3.2550	2.7337	3.3606		3.5674
H7	2.4635	3.2550	1.3759	3.3606	2.7337	3.5674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.680	C1	S3	H7	96.680
S2	C1	S3	116.163	S2	C1	H4	110.286
S2	C1	H5	105.239	S3	C1	H4	105.239
S3	C1	H5	110.286	H4	C1	H5	109.598

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B2PLYP/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	-0.677
2	S	0.050
3	S	0.050
4	H	0.221
5	H	0.221
6	H	0.068
7	H	0.068

	x	y	z	Total
	0.000	0.000	0.458	0.458
CHELPG
AIM
ESP

	x	y	z
x	5.274	0.103	0.000
y	0.103	8.181	0.000
z	0.000	0.000	5.200

<r²>	123.252
(<r²>)^1/2	11.102

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)