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	hartrees
Energy at 0K	-836.462144
Energy at 298.15K
HF Energy	-836.462144
Nuclear repulsion energy	140.704265

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	210	207	4.21	7.55	0.51	0.68
2	A	291	288	12.62	3.84	0.54	0.70
3	A	617	611	2.90	12.35	0.17	0.29
4	A	872	863	3.62	7.99	0.27	0.42
5	A	1154	1142	0.73	13.23	0.66	0.80
6	A	1394	1380	0.96	14.35	0.75	0.86
7	A	2623	2596	0.45	106.01	0.11	0.20
8	A	3016	2985	5.80	88.81	0.09	0.16
9	B	249	246	39.76	0.24	0.75	0.86
10	B	683	676	2.85	1.04	0.75	0.86
11	B	724	716	35.41	5.21	0.75	0.86
12	B	967	957	17.01	5.39	0.75	0.86
13	B	1203	1190	29.92	2.76	0.75	0.86
14	B	2622	2595	0.92	72.21	0.75	0.86
15	B	3078	3046	0.99	60.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.777
S2	0.000	1.557	-0.179
S3	0.000	-1.557	-0.179
H4	0.888	-0.060	1.423
H5	-0.888	0.060	1.423
H6	1.120	1.287	-0.894
H7	-1.120	-1.287	-0.894

	C1	S2	S3	H4	H5	H6	H7
C1		1.8267	1.8267	1.0996	1.0996	2.3878	2.3878
S2	1.8267		3.1136	2.4429	2.3652	1.3560	3.1385
S3	1.8267	3.1136		2.3652	2.4429	3.1385	1.3560
H4	1.0996	2.4429	2.3652		1.7795	2.6900	3.3021
H5	1.0996	2.3652	2.4429	1.7795		3.3021	2.6900
H6	2.3878	1.3560	3.1385	2.6900	3.3021		3.4112
H7	2.3878	3.1385	1.3560	3.3021	2.6900	3.4112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.094	C1	S3	H7	96.094
S2	C1	S3	116.909	S2	C1	H4	110.727
S2	C1	H5	105.124	S3	C1	H4	105.124
S3	C1	H5	110.727	H4	C1	H5	108.028

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.237
2	S	-0.245
3	S	-0.245
4	H	0.179
5	H	0.179
6	H	0.184
7	H	0.184

	x	y	z	Total
	0.000	0.000	0.454	0.454
CHELPG
AIM
ESP

	x	y	z
x	5.894	0.208	0.000
y	0.208	9.127	0.000
z	0.000	0.000	6.167

<r²>	116.500
(<r²>)^1/2	10.794

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)