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	hartrees
Energy at 0K	-836.975711
Energy at 298.15K
HF Energy	-836.975711
Nuclear repulsion energy	140.828090

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	212	205	5.62	9.91	0.64	0.78
2	A	287	277	9.13	6.72	0.53	0.69
3	A	624	603	2.41	13.39	0.12	0.21
4	A	898	868	3.47	6.09	0.25	0.40
5	A	1202	1162	0.56	7.45	0.66	0.80
6	A	1453	1405	1.24	10.92	0.72	0.84
7	A	2670	2581	0.46	137.37	0.10	0.18
8	A	3078	2975	7.63	107.23	0.07	0.13
9	B	242	234	35.81	1.74	0.75	0.86
10	B	706	683	5.37	0.12	0.75	0.86
11	B	728	704	28.34	7.06	0.75	0.86
12	B	1005	971	15.60	2.75	0.75	0.86
13	B	1257	1215	26.52	0.38	0.75	0.86
14	B	2670	2581	1.67	72.86	0.75	0.86
15	B	3132	3027	1.56	61.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.775
S2	0.000	1.558	-0.179
S3	0.000	-1.558	-0.179
H4	0.879	-0.055	1.412
H5	-0.879	0.055	1.412
H6	1.127	1.317	-0.873
H7	-1.127	-1.317	-0.873

	C1	S2	S3	H4	H5	H6	H7
C1		1.8271	1.8271	1.0868	1.0868	2.3918	2.3918
S2	1.8271		3.1165	2.4303	2.3589	1.3453	3.1653
S3	1.8271	3.1165		2.3589	2.4303	3.1653	1.3453
H4	1.0868	2.4303	2.3589		1.7605	2.6773	3.2921
H5	1.0868	2.3589	2.4303	1.7605		3.2921	2.6773
H6	2.3918	1.3453	3.1653	2.6773	3.2921		3.4664
H7	2.3918	3.1653	1.3453	3.2921	2.6773	3.4664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.690	C1	S3	H7	96.690
S2	C1	S3	117.051	S2	C1	H4	110.443
S2	C1	H5	105.256	S3	C1	H4	105.256
S3	C1	H5	110.443	H4	C1	H5	108.188

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.207
2	S	-0.121
3	S	-0.121
4	H	0.131
5	H	0.131
6	H	0.094
7	H	0.094

	x	y	z	Total
	0.000	0.000	0.469	0.469
CHELPG
AIM
ESP

	x	y	z
x	6.212	0.186	0.000
y	0.186	9.548	0.000
z	0.000	0.000	6.454

<r²>	116.887
(<r²>)^1/2	10.811

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)