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	hartrees
Energy at 0K	-836.599728
Energy at 298.15K
HF Energy	-836.599728
Nuclear repulsion energy	141.223257

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	225	217	5.52	16.21	0.67	0.80
2	A	301	290	14.65	12.13	0.65	0.79
3	A	644	619	2.83	10.81	0.15	0.26
4	A	897	862	3.85	8.57	0.46	0.63
5	A	1188	1142	0.62	14.75	0.66	0.80
6	A	1424	1370	1.56	13.22	0.75	0.86
7	A	2699	2596	0.64	143.83	0.11	0.20
8	A	3096	2978	8.04	115.38	0.07	0.14
9	B	260	251	44.88	3.14	0.75	0.86
10	B	706	679	1.45	1.60	0.75	0.86
11	B	771	741	31.17	6.65	0.75	0.86
12	B	994	957	17.07	4.76	0.75	0.86
13	B	1241	1194	26.06	1.63	0.75	0.86
14	B	2699	2596	1.32	88.39	0.75	0.86
15	B	3164	3043	1.02	75.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.775
S2	0.000	1.549	-0.178
S3	0.000	-1.549	-0.178
H4	0.886	-0.059	1.423
H5	-0.886	0.059	1.423
H6	1.117	1.278	-0.896
H7	-1.117	-1.278	-0.896

	C1	S2	S3	H4	H5	H6	H7
C1		1.8191	1.8191	1.0993	1.0993	2.3821	2.3821
S2	1.8191		3.0985	2.4362	2.3601	1.3556	3.1233
S3	1.8191	3.0985		2.3601	2.4362	3.1233	1.3556
H4	1.0993	2.4362	2.3601		1.7766	2.6865	3.2982
H5	1.0993	2.3601	2.4362	1.7766		3.2982	2.6865
H6	2.3821	1.3556	3.1233	2.6865	3.2982		3.3945
H7	2.3821	3.1233	1.3556	3.2982	2.6865	3.3945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.142	C1	S3	H7	96.142
S2	C1	S3	116.780	S2	C1	H4	110.754
S2	C1	H5	105.255	S3	C1	H4	105.255
S3	C1	H5	110.754	H4	C1	H5	107.822

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.263
2	S	-0.089
3	S	-0.089
4	H	0.117
5	H	0.117
6	H	0.103
7	H	0.103

	x	y	z	Total
	0.000	0.000	0.336	0.336
CHELPG
AIM
ESP

	x	y	z
x	5.338	0.092	0.000
y	0.092	8.125	0.000
z	0.000	0.000	5.489

<r²>	115.603
(<r²>)^1/2	10.752

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)