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	hartrees
Energy at 0K	-836.942164
Energy at 298.15K
HF Energy	-836.942164
Nuclear repulsion energy	140.319924

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	236	228	8.19	13.02	0.63	0.77
2	A	295	285	16.77	10.85	0.68	0.81
3	A	624	603	2.57	15.31	0.17	0.30
4	A	905	875	5.47	7.78	0.40	0.58
5	A	1232	1190	2.79	14.58	0.67	0.80
6	A	1468	1419	2.39	13.85	0.72	0.84
7	A	2618	2530	2.93	144.07	0.18	0.30
8	A	3086	2982	11.36	98.89	0.10	0.19
9	B	260	252	43.88	3.15	0.75	0.86
10	B	710	686	15.39	0.46	0.75	0.86
11	B	728	703	32.40	9.73	0.75	0.86
12	B	1021	986	34.52	5.52	0.75	0.86
13	B	1288	1244	29.06	1.45	0.75	0.86
14	B	2618	2529	10.10	103.36	0.75	0.86
15	B	3140	3034	2.08	70.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.771
S2	0.000	1.566	-0.180
S3	0.000	-1.566	-0.180
H4	0.877	-0.056	1.414
H5	-0.877	0.056	1.414
H6	1.151	1.336	-0.850
H7	-1.151	-1.336	-0.850

	C1	S2	S3	H4	H5	H6	H7
C1		1.8318	1.8318	1.0889	1.0889	2.3952	2.3952
S2	1.8318		3.1315	2.4371	2.3639	1.3518	3.1927
S3	1.8318	3.1315		2.3639	2.4371	3.1927	1.3518
H4	1.0889	2.4371	2.3639		1.7575	2.6718	3.2980
H5	1.0889	2.3639	2.4371	1.7575		3.2980	2.6718
H6	2.3952	1.3518	3.1927	2.6718	3.2980		3.5267
H7	2.3952	3.1927	1.3518	3.2980	2.6718	3.5267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.428	C1	S3	H7	96.428
S2	C1	S3	117.468	S2	C1	H4	110.519
S2	C1	H5	105.214	S3	C1	H4	105.214
S3	C1	H5	110.519	H4	C1	H5	107.617

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B3LYP/6-311G*

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	-0.718
2	S	-0.073
3	S	-0.073
4	H	0.274
5	H	0.274
6	H	0.158
7	H	0.158

	x	y	z	Total
	0.000	0.000	0.432	0.432
CHELPG
AIM
ESP

	x	y	z
x	5.628	0.088	0.000
y	0.088	9.030	0.000
z	0.000	0.000	5.599

<r²>	118.301
(<r²>)^1/2	10.877

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)