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	hartrees
Energy at 0K	-28.350050
Energy at 298.15K
HF Energy	-28.350050
Nuclear repulsion energy	38.672464

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	233	233	10.08	18.25	0.65	0.79
2	A	290	290	18.00	12.41	0.69	0.82
3	A	651	651	4.51	19.62	0.15	0.26
4	A	900	900	3.79	10.87	0.44	0.62
5	A	1212	1212	1.41	21.86	0.73	0.84
6	A	1468	1468	2.16	15.99	0.72	0.84
7	A	2721	2721	5.95	137.56	0.16	0.27
8	A	3126	3126	24.84	110.69	0.10	0.18
9	B	239	239	46.05	4.70	0.75	0.86
10	B	712	712	0.86	1.49	0.75	0.86
11	B	782	782	29.33	12.10	0.75	0.86
12	B	1010	1010	31.21	6.26	0.75	0.86
13	B	1284	1284	28.30	1.28	0.75	0.86
14	B	2721	2721	18.35	104.92	0.75	0.86
15	B	3187	3187	7.78	70.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.790
S2	0.000	1.560	-0.182
S3	0.000	-1.560	-0.182
H4	0.887	-0.054	1.434
H5	-0.887	0.054	1.434
H6	1.123	1.287	-0.892
H7	-1.123	-1.287	-0.892

	C1	S2	S3	H4	H5	H6	H7
C1		1.8383	1.8383	1.0973	1.0973	2.3971	2.3971
S2	1.8383		3.1208	2.4502	2.3802	1.3565	3.1421
S3	1.8383	3.1208		2.3802	2.4502	3.1421	1.3565
H4	1.0973	2.4502	2.3802		1.7775	2.6948	3.3119
H5	1.0973	2.3802	2.4502	1.7775		3.3119	2.6948
H6	2.3971	1.3565	3.1421	2.6948	3.3119		3.4163
H7	2.3971	3.1421	1.3565	3.3119	2.6948	3.4163

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.060	C1	S3	H7	96.060
S2	C1	S3	116.173	S2	C1	H4	110.607
S2	C1	H5	105.559	S3	C1	H4	105.559
S3	C1	H5	110.607	H4	C1	H5	108.172

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: wB97X-D/CEP-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	-0.381
2	S	-0.142
3	S	-0.142
4	H	0.203
5	H	0.203
6	H	0.129
7	H	0.129

	x	y	z	Total
	0.000	0.000	0.350	0.350
CHELPG
AIM
ESP

	x	y	z
x	4.776	-0.138	0.000
y	-0.138	8.000	0.000
z	0.000	0.000	5.173

<r²>	65.705
(<r²>)^1/2	8.106

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: wB97X-D/CEP-31G*

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)