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	hartrees
Energy at 0K	-836.971311
Energy at 298.15K
HF Energy	-836.971311
Nuclear repulsion energy	141.538197

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	205	205	3.77	5.23	0.42	0.59
2	A	289	289	8.82	0.92	0.15	0.26
3	A	628	628	2.62	14.19	0.14	0.24
4	A	895	895	3.61	8.45	0.08	0.14
5	A	1200	1200	0.55	4.24	0.68	0.81
6	A	1457	1457	1.09	9.83	0.64	0.78
7	A	2688	2688	0.05	131.86	0.08	0.15
8	A	3071	3071	6.57	102.83	0.07	0.13
9	B	239	239	34.03	0.12	0.75	0.86
10	B	695	695	3.05	0.40	0.75	0.86
11	B	735	735	30.80	5.24	0.75	0.86
12	B	1002	1002	16.55	1.15	0.75	0.86
13	B	1250	1250	27.18	0.10	0.75	0.86
14	B	2688	2688	0.27	54.23	0.75	0.86
15	B	3127	3127	1.85	59.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.776
S2	0.000	1.547	-0.179
S3	0.000	-1.547	-0.179
H4	0.881	-0.056	1.413
H5	-0.881	0.056	1.413
H6	1.121	1.297	-0.873
H7	-1.121	-1.297	-0.873

	C1	S2	S3	H4	H5	H6	H7
C1		1.8183	1.8183	1.0883	1.0883	2.3790	2.3790
S2	1.8183		3.0941	2.4248	2.3529	1.3420	3.1350
S3	1.8183	3.0941		2.3529	2.4248	3.1350	1.3420
H4	1.0883	2.4248	2.3529		1.7649	2.6672	3.2827
H5	1.0883	2.3529	2.4248	1.7649		3.2827	2.6672
H6	2.3790	1.3420	3.1350	2.6672	3.2827		3.4293
H7	2.3790	3.1350	1.3420	3.2827	2.6672	3.4293

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.500	C1	S3	H7	96.500
S2	C1	S3	116.603	S2	C1	H4	110.546
S2	C1	H5	105.314	S3	C1	H4	105.314
S3	C1	H5	110.546	H4	C1	H5	108.354

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: TPSSh/6-311+G(3df,2p)

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	0.086
2	S	-0.306
3	S	-0.306
4	H	0.125
5	H	0.125
6	H	0.138
7	H	0.138

	x	y	z	Total
	0.000	0.000	0.509	0.509
CHELPG
AIM
ESP

	x	y	z
x	7.090	0.393	0.000
y	0.393	10.648	0.000
z	0.000	0.000	7.572

<r²>	115.685
(<r²>)^1/2	10.756

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)