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	hartrees
Energy at 0K	-836.812261
Energy at 298.15K
HF Energy	-836.812261
Nuclear repulsion energy	140.791390

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	221	213	6.54	16.97	0.67	0.80
2	A	296	285	14.23	11.67	0.63	0.78
3	A	635	613	2.69	11.13	0.14	0.25
4	A	891	860	3.56	8.71	0.46	0.63
5	A	1185	1143	0.66	14.74	0.67	0.80
6	A	1422	1372	1.48	13.17	0.75	0.86
7	A	2684	2590	0.86	146.50	0.12	0.21
8	A	3085	2977	8.35	113.62	0.07	0.14
9	B	257	248	43.88	3.50	0.75	0.86
10	B	702	678	2.02	1.36	0.75	0.86
11	B	755	728	33.87	6.83	0.75	0.86
12	B	991	957	16.72	4.92	0.75	0.86
13	B	1237	1194	27.31	1.60	0.75	0.86
14	B	2684	2590	1.81	87.64	0.75	0.86
15	B	3152	3042	0.96	74.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.774
S2	0.000	1.556	-0.179
S3	0.000	-1.556	-0.179
H4	0.887	-0.059	1.422
H5	-0.887	0.059	1.422
H6	1.130	1.298	-0.884
H7	-1.130	-1.298	-0.884

	C1	S2	S3	H4	H5	H6	H7
C1		1.8244	1.8244	1.0996	1.0996	2.3892	2.3892
S2	1.8244		3.1115	2.4402	2.3641	1.3565	3.1487
S3	1.8244	3.1115		2.3641	2.4402	3.1487	1.3565
H4	1.0996	2.4402	2.3641		1.7774	2.6857	3.3039
H5	1.0996	2.3641	2.4402	1.7774		3.3039	2.6857
H6	2.3892	1.3565	3.1487	2.6857	3.3039		3.4410
H7	2.3892	3.1487	1.3565	3.3039	2.6857	3.4410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.261	C1	S3	H7	96.261
S2	C1	S3	117.019	S2	C1	H4	110.679
S2	C1	H5	105.194	S3	C1	H4	105.194
S3	C1	H5	110.679	H4	C1	H5	107.843

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B3PW91/cc-pVDZ

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	-0.259
2	S	-0.090
3	S	-0.090
4	H	0.117
5	H	0.117
6	H	0.102
7	H	0.102

	x	y	z	Total
	0.000	0.000	0.354	0.354
CHELPG
AIM
ESP

	x	y	z
x	5.364	0.104	0.000
y	0.104	8.194	0.000
z	0.000	0.000	5.460

<r²>	116.301
(<r²>)^1/2	10.784

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)