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	hartrees
Energy at 0K	-28.275006
Energy at 298.15K
HF Energy	-28.275006
Nuclear repulsion energy	37.551129

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	229	222	10.36	33.50	0.64	0.78
2	A	280	271	33.66	24.99	0.71	0.83
3	A	591	573	6.98	28.57	0.13	0.23
4	A	855	828	3.92	17.31	0.55	0.71
5	A	1187	1149	1.68	26.97	0.74	0.85
6	A	1446	1400	2.32	21.01	0.71	0.83
7	A	2491	2413	13.91	184.71	0.18	0.31
8	A	3118	3019	23.42	121.60	0.07	0.14
9	B	239	232	58.71	13.37	0.75	0.86
10	B	684	662	70.30	15.40	0.75	0.86
11	B	709	686	0.05	3.90	0.75	0.86
12	B	987	956	35.39	9.38	0.75	0.86
13	B	1264	1224	29.28	1.32	0.75	0.86
14	B	2493	2414	69.32	126.06	0.75	0.86
15	B	3205	3104	6.43	70.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.811
S2	0.000	1.621	-0.189
S3	0.000	-1.621	-0.189
H4	0.896	-0.056	1.442
H5	-0.896	0.056	1.442
H6	1.197	1.396	-0.857
H7	-1.197	-1.396	-0.857

	C1	S2	S3	H4	H5	H6	H7
C1		1.9042	1.9042	1.0975	1.0975	2.4829	2.4829
S2	1.9042		3.2412	2.5049	2.4309	1.3894	3.3134
S3	1.9042	3.2412		2.4309	2.5049	3.3134	1.3894
H4	1.0975	2.5049	2.4309		1.7964	2.7359	3.3857
H5	1.0975	2.4309	2.5049	1.7964		3.3857	2.7359
H6	2.4829	1.3894	3.3134	2.7359	3.3857		3.6777
H7	2.4829	3.3134	1.3894	3.3857	2.7359	3.6777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.604	C1	S3	H7	96.604
S2	C1	S3	116.654	S2	C1	H4	110.206
S2	C1	H5	104.958	S3	C1	H4	104.958
S3	C1	H5	110.206	H4	C1	H5	109.844

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B3LYP/CEP-31G

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	-0.612
2	S	0.019
3	S	0.019
4	H	0.231
5	H	0.231
6	H	0.056
7	H	0.056

	x	y	z	Total
	0.000	0.000	0.453	0.453
CHELPG
AIM
ESP

	x	y	z
x	4.834	-0.117	0.000
y	-0.117	8.676	0.000
z	0.000	0.000	4.730

<r²>	69.633
(<r²>)^1/2	8.345

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)