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	hartrees
Energy at 0K	-836.989629
Energy at 298.15K
HF Energy	-836.989629
Nuclear repulsion energy	141.423976

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	202	202	3.59	5.32	0.37	0.54
2	A	288	288	8.38	1.02	0.16	0.28
3	A	628	628	2.81	14.69	0.14	0.24
4	A	892	892	3.36	9.65	0.08	0.15
5	A	1199	1199	0.61	3.52	0.73	0.85
6	A	1456	1456	0.88	9.33	0.63	0.77
7	A	2683	2683	0.06	144.12	0.07	0.13
8	A	3070	3070	6.61	109.46	0.06	0.12
9	B	236	236	33.76	0.21	0.75	0.86
10	B	695	695	2.50	0.43	0.75	0.86
11	B	735	735	31.72	5.05	0.75	0.86
12	B	1000	1000	15.77	1.06	0.75	0.86
13	B	1250	1250	27.48	0.07	0.75	0.86
14	B	2682	2682	0.44	53.54	0.75	0.86
15	B	3127	3127	1.74	59.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.777
S2	0.000	1.548	-0.179
S3	0.000	-1.548	-0.179
H4	0.881	-0.055	1.414
H5	-0.881	0.055	1.414
H6	1.120	1.297	-0.875
H7	-1.120	-1.297	-0.875

	C1	S2	S3	H4	H5	H6	H7
C1		1.8202	1.8202	1.0878	1.0878	2.3808	2.3808
S2	1.8202		3.0969	2.4258	2.3545	1.3427	3.1360
S3	1.8202	3.0969		2.3545	2.4258	3.1360	1.3427
H4	1.0878	2.4258	2.3545		1.7646	2.6692	3.2840
H5	1.0878	2.3545	2.4258	1.7646		3.2840	2.6692
H6	2.3808	1.3427	3.1360	2.6692	3.2840		3.4272
H7	2.3808	3.1360	1.3427	3.2840	2.6692	3.4272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.484	C1	S3	H7	96.484
S2	C1	S3	116.576	S2	C1	H4	110.521
S2	C1	H5	105.333	S3	C1	H4	105.333
S3	C1	H5	110.521	H4	C1	H5	108.399

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: TPSSh/aug-cc-pVQZ

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	-0.961
2	S	0.001
3	S	0.001
4	H	0.394
5	H	0.394
6	H	0.086
7	H	0.086

	x	y	z	Total
	0.000	0.000	0.510	0.510
CHELPG
AIM
ESP

	x	y	z
x	7.394	0.397	0.000
y	0.397	10.911	0.000
z	0.000	0.000	7.887

<r²>	115.813
(<r²>)^1/2	10.762

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)