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	hartrees
Energy at 0K	-836.517019
Energy at 298.15K
HF Energy	-836.517019
Nuclear repulsion energy	141.504327

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	238	226	6.00	10.49	0.60	0.75
2	A	308	293	21.51	7.44	0.65	0.79
3	A	654	623	3.70	13.88	0.21	0.34
4	A	921	878	5.14	10.69	0.50	0.67
5	A	1235	1177	1.42	22.85	0.67	0.80
6	A	1481	1412	3.55	17.13	0.74	0.85
7	A	2735	2606	4.02	119.06	0.17	0.28
8	A	3123	2976	6.97	94.06	0.11	0.20
9	B	262	250	49.26	1.03	0.75	0.86
10	B	726	692	1.79	1.96	0.75	0.86
11	B	779	742	31.62	8.89	0.75	0.86
12	B	1029	981	30.93	7.51	0.75	0.86
13	B	1296	1235	24.41	4.20	0.75	0.86
14	B	2734	2606	10.58	99.69	0.75	0.86
15	B	3184	3035	0.74	68.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.773
S2	0.000	1.547	-0.179
S3	0.000	-1.547	-0.179
H4	0.879	-0.057	1.420
H5	-0.879	0.057	1.420
H6	1.117	1.289	-0.883
H7	-1.117	-1.289	-0.883

	C1	S2	S3	H4	H5	H6	H7
C1		1.8167	1.8167	1.0927	1.0927	2.3774	2.3774
S2	1.8167		3.0950	2.4289	2.3558	1.3460	3.1288
S3	1.8167	3.0950		2.3558	2.4289	3.1288	1.3460
H4	1.0927	2.4289	2.3558		1.7620	2.6772	3.2872
H5	1.0927	2.3558	2.4289	1.7620		3.2872	2.6772
H6	2.3774	1.3460	3.1288	2.6772	3.2872		3.4116
H7	2.3774	3.1288	1.3460	3.2872	2.6772	3.4116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.337	C1	S3	H7	96.337
S2	C1	S3	116.815	S2	C1	H4	110.729
S2	C1	H5	105.415	S3	C1	H4	105.415
S3	C1	H5	110.729	H4	C1	H5	107.470

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: PBE1PBE/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	-0.638
2	S	-0.057
3	S	-0.057
4	H	0.246
5	H	0.246
6	H	0.130
7	H	0.130

	x	y	z	Total
	0.000	0.000	0.418	0.418
CHELPG
AIM
ESP

	x	y	z
x	5.247	0.123	0.000
y	0.123	7.865	0.000
z	0.000	0.000	5.387

<r²>	115.666
(<r²>)^1/2	10.755

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)