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	hartrees
Energy at 0K	-836.622207
Energy at 298.15K
HF Energy	-836.622207
Nuclear repulsion energy	141.413573

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	220	10.11	12.32	0.65	0.79
2	A	297	285	14.91	8.97	0.66	0.80
3	A	647	621	2.72	13.00	0.17	0.30
4	A	904	869	5.47	7.19	0.39	0.56
5	A	1221	1172	1.87	13.20	0.65	0.79
6	A	1443	1386	2.64	12.68	0.73	0.84
7	A	2704	2597	0.19	143.34	0.15	0.26
8	A	3102	2980	7.66	104.10	0.09	0.16
9	B	255	245	44.07	2.72	0.75	0.86
10	B	711	683	2.49	0.84	0.75	0.86
11	B	764	734	39.74	8.26	0.75	0.86
12	B	1013	973	32.18	4.86	0.75	0.86
13	B	1277	1226	26.93	1.34	0.75	0.86
14	B	2703	2596	1.16	96.19	0.75	0.86
15	B	3160	3035	0.98	67.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.767
S2	0.000	1.551	-0.179
S3	0.000	-1.551	-0.179
H4	0.878	-0.056	1.411
H5	-0.878	0.056	1.411
H6	1.145	1.317	-0.848
H7	-1.145	-1.317	-0.848

	C1	S2	S3	H4	H5	H6	H7
C1		1.8162	1.8162	1.0900	1.0900	2.3781	2.3781
S2	1.8162		3.1010	2.4242	2.3519	1.3469	3.1596
S3	1.8162	3.1010		2.3519	2.4242	3.1596	1.3469
H4	1.0900	2.4242	2.3519		1.7592	2.6569	3.2843
H5	1.0900	2.3519	2.4242	1.7592		3.2843	2.6569
H6	2.3781	1.3469	3.1596	2.6569	3.2843		3.4906
H7	2.3781	3.1596	1.3469	3.2843	2.6569	3.4906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.367	C1	S3	H7	96.367
S2	C1	S3	117.237	S2	C1	H4	110.557
S2	C1	H5	105.303	S3	C1	H4	105.303
S3	C1	H5	110.557	H4	C1	H5	107.606

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: HSEh1PBE/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	-0.563
2	S	-0.023
3	S	-0.023
4	H	0.204
5	H	0.204
6	H	0.101
7	H	0.101

	x	y	z	Total
	0.000	0.000	0.428	0.428
CHELPG
AIM
ESP

	x	y	z
x	5.636	0.106	0.000
y	0.106	8.861	0.000
z	0.000	0.000	5.655

<r²>	116.361
(<r²>)^1/2	10.787

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)