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	hartrees
Energy at 0K	-827.638400
Energy at 298.15K
HF Energy	-827.638400
Nuclear repulsion energy	139.710092

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	239	239	6.50	19.32	0.71	0.83
2	A	306	306	10.84	7.21	0.66	0.79
3	A	735	735	1.15	9.85	0.13	0.22
4	A	1019	1019	0.09	10.09	0.52	0.68
5	A	1346	1346	1.12	20.46	0.75	0.86
6	A	1653	1653	0.06	15.57	0.75	0.86
7	A	2973	2973	5.68	87.27	0.19	0.31
8	A	3315	3315	6.54	41.29	0.14	0.25
9	B	282	282	18.68	6.80	0.75	0.86
10	B	776	776	0.48	0.86	0.75	0.86
11	B	883	883	26.90	7.58	0.75	0.86
12	B	1153	1153	21.81	4.97	0.75	0.86
13	B	1402	1402	30.85	4.56	0.75	0.86
14	B	2973	2973	44.90	36.81	0.75	0.86
15	B	3426	3426	2.14	33.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.761
S2	0.000	1.573	-0.186
S3	0.000	-1.573	-0.186
H4	0.886	-0.047	1.420
H5	-0.886	0.047	1.420
H6	1.227	1.363	-0.734
H7	-1.227	-1.363	-0.734

	C1	S2	S3	H4	H5	H6	H7
C1		1.8359	1.8359	1.1051	1.1051	2.3660	2.3660
S2	1.8359		3.1464	2.4466	2.3858	1.3602	3.2292
S3	1.8359	3.1464		2.3858	2.4466	3.2292	1.3602
H4	1.1051	2.4466	2.3858		1.7744	2.5967	3.2918
H5	1.1051	2.3858	2.4466	1.7744		3.2918	2.5967
H6	2.3660	1.3602	3.2292	2.5967	3.2918		3.6677
H7	2.3660	3.2292	1.3602	3.2918	2.5967	3.6677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	94.330	C1	S3	H7	94.330
S2	C1	S3	117.946	S2	C1	H4	110.093
S2	C1	H5	105.733	S3	C1	H4	105.733
S3	C1	H5	110.093	H4	C1	H5	106.793

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: TPSSh/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	-0.286
2	S	0.090
3	S	0.090
4	H	0.075
5	H	0.075
6	H	-0.022
7	H	-0.022

	x	y	z	Total
	0.000	0.000	0.187	0.187
CHELPG
AIM
ESP

	x	y	z
x	2.778	0.177	0.000
y	0.177	3.894	0.000
z	0.000	0.000	2.143

<r²>	115.910
(<r²>)^1/2	10.766

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: TPSSh/STO-3G

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)