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	hartrees
Energy at 0K	-28.336696
Energy at 298.15K
HF Energy	-28.336696
Nuclear repulsion energy	38.434312

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	230	222	5.58	18.33	0.61	0.76
2	A	293	283	21.86	14.57	0.71	0.83
3	A	625	603	4.34	20.99	0.14	0.24
4	A	893	862	4.07	10.38	0.43	0.61
5	A	1197	1156	1.53	21.23	0.73	0.84
6	A	1451	1401	1.94	16.28	0.72	0.84
7	A	2662	2571	5.42	140.36	0.16	0.28
8	A	3097	2990	20.13	107.05	0.10	0.18
9	B	255	246	46.76	5.44	0.75	0.86
10	B	707	683	3.93	0.45	0.75	0.86
11	B	729	704	43.29	12.25	0.75	0.86
12	B	1004	970	30.76	6.48	0.75	0.86
13	B	1261	1218	33.46	1.41	0.75	0.86
14	B	2662	2571	20.01	101.93	0.75	0.86
15	B	3160	3052	6.68	67.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.788
S2	0.000	1.575	-0.182
S3	0.000	-1.575	-0.182
H4	0.889	-0.057	1.432
H5	-0.889	0.057	1.432
H6	1.142	1.321	-0.878
H7	-1.142	-1.321	-0.878

	C1	S2	S3	H4	H5	H6	H7
C1		1.8499	1.8499	1.0996	1.0996	2.4138	2.4138
S2	1.8499		3.1499	2.4621	2.3879	1.3613	3.1901
S3	1.8499	3.1499		2.3879	2.4621	3.1901	1.3613
H4	1.0996	2.4621	2.3879		1.7822	2.7023	3.3262
H5	1.0996	2.3879	2.4621	1.7822		3.3262	2.7023
H6	2.4138	1.3613	3.1901	2.7023	3.3262		3.4930
H7	2.4138	3.1901	1.3613	3.3262	2.7023	3.4930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.285	C1	S3	H7	96.285
S2	C1	S3	116.716	S2	C1	H4	110.587
S2	C1	H5	105.257	S3	C1	H4	105.257
S3	C1	H5	110.587	H4	C1	H5	108.261

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B3LYP/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	-0.388
2	S	-0.142
3	S	-0.142
4	H	0.207
5	H	0.207
6	H	0.129
7	H	0.129

	x	y	z	Total
	0.000	0.000	0.378	0.378
CHELPG
AIM
ESP

	x	y	z
x	4.862	-0.099	0.000
y	-0.099	8.454	0.000
z	0.000	0.000	5.184

<r²>	66.531
(<r²>)^1/2	8.157

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)