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	hartrees
Energy at 0K	-836.563779
Energy at 298.15K
HF Energy	-836.563779
Nuclear repulsion energy	141.291382

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	226	217	5.66	16.06	0.67	0.80
2	A	302	290	14.94	11.96	0.65	0.79
3	A	646	621	2.84	10.82	0.15	0.26
4	A	897	863	3.89	8.51	0.46	0.63
5	A	1188	1143	0.59	14.65	0.66	0.80
6	A	1424	1370	1.69	13.09	0.75	0.86
7	A	2705	2600	0.53	142.98	0.11	0.20
8	A	3099	2980	7.54	114.19	0.07	0.14
9	B	260	250	45.10	3.14	0.75	0.86
10	B	706	679	1.48	1.59	0.75	0.86
11	B	774	745	30.63	6.63	0.75	0.86
12	B	995	957	17.09	4.71	0.75	0.86
13	B	1241	1194	25.65	1.57	0.75	0.86
14	B	2704	2600	1.07	87.61	0.75	0.86
15	B	3167	3045	0.95	74.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.775
S2	0.000	1.548	-0.178
S3	0.000	-1.548	-0.178
H4	0.886	-0.059	1.423
H5	-0.886	0.059	1.423
H6	1.118	1.278	-0.895
H7	-1.118	-1.278	-0.895

	C1	S2	S3	H4	H5	H6	H7
C1		1.8181	1.8181	1.0993	1.0993	2.3812	2.3812
S2	1.8181		3.0966	2.4352	2.3595	1.3552	3.1226
S3	1.8181	3.0966		2.3595	2.4352	3.1226	1.3552
H4	1.0993	2.4352	2.3595		1.7764	2.6851	3.2975
H5	1.0993	2.3595	2.4352	1.7764		3.2975	2.6851
H6	2.3812	1.3552	3.1226	2.6851	3.2975		3.3958
H7	2.3812	3.1226	1.3552	3.2975	2.6851	3.3958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.152	C1	S3	H7	96.152
S2	C1	S3	116.772	S2	C1	H4	110.751
S2	C1	H5	105.274	S3	C1	H4	105.274
S3	C1	H5	110.751	H4	C1	H5	107.797

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: PBE1PBE/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	-0.267
2	S	-0.089
3	S	-0.089
4	H	0.119
5	H	0.119
6	H	0.104
7	H	0.104

	x	y	z	Total
	0.000	0.000	0.335	0.335
CHELPG
AIM
ESP

	x	y	z
x	5.328	0.091	0.000
y	0.091	8.102	0.000
z	0.000	0.000	5.477

<r²>	115.505
(<r²>)^1/2	10.747

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)