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	hartrees
Energy at 0K	-836.582960
Energy at 298.15K
HF Energy	-836.441357
Nuclear repulsion energy	141.034718

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	235	235	8.53	11.87	0.65	0.78
2	A	299	299	14.33	9.48	0.67	0.80
3	A	642	642	2.57	14.88	0.16	0.28
4	A	915	915	5.27	6.72	0.42	0.59
5	A	1232	1232	2.19	13.00	0.66	0.79
6	A	1459	1459	1.31	13.15	0.72	0.84
7	A	2725	2725	0.59	141.93	0.16	0.27
8	A	3108	3108	9.64	100.98	0.09	0.17
9	B	260	260	39.91	2.84	0.75	0.86
10	B	719	719	2.71	0.44	0.75	0.86
11	B	759	759	35.69	9.92	0.75	0.86
12	B	1026	1026	33.53	4.84	0.75	0.86
13	B	1295	1295	30.00	0.87	0.75	0.86
14	B	2725	2725	2.60	95.19	0.75	0.86
15	B	3164	3164	1.39	66.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.771
S2	0.000	1.556	-0.180
S3	0.000	-1.556	-0.180
H4	0.877	-0.055	1.413
H5	-0.877	0.055	1.413
H6	1.142	1.321	-0.844
H7	-1.142	-1.321	-0.844

	C1	S2	S3	H4	H5	H6	H7
C1		1.8237	1.8237	1.0884	1.0884	2.3788	2.3788
S2	1.8237		3.1122	2.4291	2.3582	1.3422	3.1660
S3	1.8237	3.1122		2.3582	2.4291	3.1660	1.3422
H4	1.0884	2.4291	2.3582		1.7582	2.6562	3.2828
H5	1.0884	2.3582	2.4291	1.7582		3.2828	2.6562
H6	2.3788	1.3422	3.1660	2.6562	3.2828		3.4928
H7	2.3788	3.1660	1.3422	3.2828	2.6562	3.4928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.229	C1	S3	H7	96.229
S2	C1	S3	117.140	S2	C1	H4	110.498
S2	C1	H5	105.350	S3	C1	H4	105.350
S3	C1	H5	110.498	H4	C1	H5	107.743

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B2PLYP/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	-0.505
2	S	-0.001
3	S	-0.001
4	H	0.177
5	H	0.177
6	H	0.076
7	H	0.076

	x	y	z	Total
	0.000	0.000	0.422	0.422
CHELPG
AIM
ESP

	x	y	z
x	5.622	0.094	0.000
y	0.094	8.843	0.000
z	0.000	0.000	5.640

<r²>	117.176
(<r²>)^1/2	10.825

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B2PLYP/6-311G**

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)