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	hartrees
Energy at 0K	-836.585635
Energy at 298.15K
HF Energy	-836.585635
Nuclear repulsion energy	141.474417

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	9.99	12.13	0.65	0.79
2	A	298	286	15.39	8.95	0.66	0.80
3	A	649	622	2.76	12.88	0.17	0.30
4	A	904	868	5.50	7.18	0.39	0.57
5	A	1221	1171	1.83	13.20	0.65	0.79
6	A	1443	1384	2.71	12.59	0.73	0.85
7	A	2709	2599	0.15	142.26	0.15	0.26
8	A	3105	2978	7.29	103.43	0.09	0.16
9	B	255	244	44.33	2.70	0.75	0.86
10	B	710	681	2.29	0.90	0.75	0.86
11	B	768	737	38.91	8.12	0.75	0.86
12	B	1013	972	32.05	4.84	0.75	0.86
13	B	1276	1225	26.42	1.35	0.75	0.86
14	B	2709	2599	0.97	95.56	0.75	0.86
15	B	3163	3034	0.90	67.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.767
S2	0.000	1.550	-0.179
S3	0.000	-1.550	-0.179
H4	0.878	-0.056	1.411
H5	-0.878	0.056	1.411
H6	1.145	1.316	-0.848
H7	-1.145	-1.316	-0.848

	C1	S2	S3	H4	H5	H6	H7
C1		1.8153	1.8153	1.0902	1.0902	2.3772	2.3772
S2	1.8153		3.0992	2.4235	2.3515	1.3468	3.1578
S3	1.8153	3.0992		2.3515	2.4235	3.1578	1.3468
H4	1.0902	2.4235	2.3515		1.7594	2.6562	3.2839
H5	1.0902	2.3515	2.4235	1.7594		3.2839	2.6562
H6	2.3772	1.3468	3.1578	2.6562	3.2839		3.4890
H7	2.3772	3.1578	1.3468	3.2839	2.6562	3.4890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.364	C1	S3	H7	96.364
S2	C1	S3	117.224	S2	C1	H4	110.556
S2	C1	H5	105.319	S3	C1	H4	105.319
S3	C1	H5	110.556	H4	C1	H5	107.588

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: PBE1PBE/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	-0.565
2	S	-0.023
3	S	-0.023
4	H	0.204
5	H	0.204
6	H	0.102
7	H	0.102

	x	y	z	Total
	0.000	0.000	0.426	0.426
CHELPG
AIM
ESP

	x	y	z
x	5.622	0.104	0.000
y	0.104	8.814	0.000
z	0.000	0.000	5.643

<r²>	116.249
(<r²>)^1/2	10.782

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)