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	hartrees
Energy at 0K	-827.581647
Energy at 298.15K
HF Energy	-827.581647
Nuclear repulsion energy	139.684962

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	224	200	8.36	20.94	0.72	0.84
2	A	300	268	8.16	6.20	0.62	0.77
3	A	736	656	1.07	9.87	0.12	0.22
4	A	1026	916	0.13	10.20	0.52	0.68
5	A	1345	1200	0.96	20.53	0.75	0.86
6	A	1650	1472	0.26	15.60	0.75	0.86
7	A	2951	2633	6.50	86.00	0.18	0.30
8	A	3308	2952	6.52	41.13	0.14	0.24
9	B	262	234	18.28	6.43	0.75	0.86
10	B	784	699	0.30	0.94	0.75	0.86
11	B	886	791	22.74	8.20	0.75	0.86
12	B	1155	1031	22.46	4.79	0.75	0.86
13	B	1406	1255	25.74	4.08	0.75	0.86
14	B	2951	2633	46.05	38.29	0.75	0.86
15	B	3419	3051	2.06	33.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.766
S2	0.000	1.572	-0.186
S3	0.000	-1.572	-0.186
H4	0.885	-0.046	1.425
H5	-0.885	0.046	1.425
H6	1.218	1.352	-0.754
H7	-1.218	-1.352	-0.754

	C1	S2	S3	H4	H5	H6	H7
C1		1.8375	1.8375	1.1043	1.1043	2.3712	2.3712
S2	1.8375		3.1437	2.4486	2.3884	1.3619	3.2181
S3	1.8375	3.1437		2.3884	2.4486	3.2181	1.3619
H4	1.1043	2.4486	2.3884		1.7722	2.6106	3.2978
H5	1.1043	2.3884	2.4486	1.7722		3.2978	2.6106
H6	2.3712	1.3619	3.2181	2.6106	3.2978		3.6395
H7	2.3712	3.2181	1.3619	3.2978	2.6106	3.6395

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	94.482	C1	S3	H7	94.482
S2	C1	S3	117.616	S2	C1	H4	110.181
S2	C1	H5	105.853	S3	C1	H4	105.853
S3	C1	H5	110.181	H4	C1	H5	106.722

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B3LYP/STO-3G

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	-0.301
2	S	0.093
3	S	0.093
4	H	0.079
5	H	0.079
6	H	-0.022
7	H	-0.022

	x	y	z	Total
	0.000	0.000	0.176	0.176
CHELPG
AIM
ESP

	x	y	z
x	2.763	0.163	0.000
y	0.163	3.855	0.000
z	0.000	0.000	2.196

<r²>	115.792
(<r²>)^1/2	10.761

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)