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	hartrees
Energy at 0K	-836.868636
Energy at 298.15K
HF Energy	-836.868636
Nuclear repulsion energy	140.027026

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	227	223	4.91	8.24	0.46	0.63
2	A	297	292	15.32	0.78	0.23	0.37
3	A	609	598	3.14	15.37	0.19	0.31
4	A	889	874	5.28	9.45	0.14	0.24
5	A	1192	1171	1.38	17.75	0.61	0.76
6	A	1427	1403	1.62	13.66	0.69	0.82
7	A	2647	2601	3.21	141.50	0.12	0.22
8	A	3039	2987	11.49	102.45	0.10	0.18
9	B	260	255	49.05	0.22	0.75	0.86
10	B	690	678	44.88	3.46	0.75	0.86
11	B	712	700	6.22	5.55	0.75	0.86
12	B	996	979	27.65	4.10	0.75	0.86
13	B	1250	1229	33.90	3.12	0.75	0.86
14	B	2646	2601	9.98	77.95	0.75	0.86
15	B	3103	3049	2.04	70.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.778
S2	0.000	1.568	-0.181
S3	0.000	-1.568	-0.181
H4	0.884	-0.058	1.422
H5	-0.884	0.058	1.422
H6	1.139	1.318	-0.863
H7	-1.139	-1.318	-0.863

	C1	S2	S3	H4	H5	H6	H7
C1		1.8377	1.8377	1.0958	1.0958	2.3929	2.3929
S2	1.8377		3.1354	2.4487	2.3728	1.3510	3.1763
S3	1.8377	3.1354		2.3728	2.4487	3.1763	1.3510
H4	1.0958	2.4487	2.3728		1.7726	2.6796	3.3019
H5	1.0958	2.3728	2.4487	1.7726		3.3019	2.6796
H6	2.3929	1.3510	3.1763	2.6796	3.3019		3.4838
H7	2.3929	3.1763	1.3510	3.3019	2.6796	3.4838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.057	C1	S3	H7	96.057
S2	C1	S3	117.103	S2	C1	H4	110.623
S2	C1	H5	105.151	S3	C1	H4	105.151
S3	C1	H5	110.623	H4	C1	H5	107.968

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B97D3/6-31+G**

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	-0.498
2	S	-0.055
3	S	-0.055
4	H	0.221
5	H	0.221
6	H	0.083
7	H	0.083

	x	y	z	Total
	0.000	0.000	0.461	0.461
CHELPG
AIM
ESP

	x	y	z
x	6.415	0.459	0.000
y	0.459	9.901	0.000
z	0.000	0.000	6.923

<r²>	118.202
(<r²>)^1/2	10.872

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)