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	hartrees
Energy at 0K	-836.819939
Energy at 298.15K
HF Energy	-836.819939
Nuclear repulsion energy	137.318427

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	234	225	12.05	30.27	0.65	0.79
2	A	284	273	24.69	19.35	0.68	0.81
3	A	595	572	6.05	21.63	0.13	0.24
4	A	881	847	2.90	16.03	0.60	0.75
5	A	1226	1179	0.96	22.54	0.75	0.86
6	A	1465	1408	3.57	13.80	0.75	0.86
7	A	2490	2393	8.64	143.36	0.15	0.26
8	A	3133	3011	16.33	108.36	0.06	0.10
9	B	250	241	55.38	10.01	0.75	0.86
10	B	688	661	53.32	11.48	0.75	0.86
11	B	720	692	0.11	3.92	0.75	0.86
12	B	1004	966	21.31	9.25	0.75	0.86
13	B	1291	1241	14.99	1.62	0.75	0.86
14	B	2489	2393	32.24	94.39	0.75	0.86
15	B	3217	3092	3.43	56.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.805
S2	0.000	1.599	-0.187
S3	0.000	-1.599	-0.187
H4	0.889	-0.056	1.433
H5	-0.889	0.056	1.433
H6	1.175	1.371	-0.862
H7	-1.175	-1.371	-0.862

	C1	S2	S3	H4	H5	H6	H7
C1		1.8810	1.8810	1.0902	1.0902	2.4570	2.4570
S2	1.8810		3.1971	2.4804	2.4070	1.3742	3.2639
S3	1.8810	3.1971		2.4070	2.4804	3.2639	1.3742
H4	1.0902	2.4804	2.4070		1.7817	2.7175	3.3549
H5	1.0902	2.4070	2.4804	1.7817		3.3549	2.7175
H6	2.4570	1.3742	3.2639	2.7175	3.3549		3.6109
H7	2.4570	3.2639	1.3742	3.3549	2.7175	3.6109

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.780	C1	S3	H7	96.780
S2	C1	S3	116.385	S2	C1	H4	110.340
S2	C1	H5	105.073	S3	C1	H4	105.073
S3	C1	H5	110.340	H4	C1	H5	109.599

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B3LYP/SDD

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	-0.824
2	S	0.024
3	S	0.024
4	H	0.291
5	H	0.291
6	H	0.097
7	H	0.097

	x	y	z	Total
	0.000	0.000	0.407	0.407
CHELPG
AIM
ESP

	x	y	z
x	5.033	-0.001	0.000
y	-0.001	7.998	0.000
z	0.000	0.000	4.870

<r²>	122.216
(<r²>)^1/2	11.055

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)