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	hartrees
Energy at 0K	-836.933379
Energy at 298.15K
HF Energy	-836.933379
Nuclear repulsion energy	141.420688

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	237	227	8.52	11.94	0.64	0.78
2	A	302	288	18.77	9.94	0.69	0.82
3	A	647	618	2.82	13.63	0.18	0.30
4	A	914	873	5.64	7.68	0.41	0.58
5	A	1241	1184	2.56	14.67	0.67	0.80
6	A	1470	1403	3.30	12.95	0.73	0.84
7	A	2668	2546	1.80	139.82	0.17	0.29
8	A	3111	2969	10.27	98.17	0.10	0.17
9	B	262	250	46.47	2.78	0.75	0.86
10	B	716	683	3.12	0.70	0.75	0.86
11	B	765	730	39.21	8.49	0.75	0.86
12	B	1028	981	35.14	5.19	0.75	0.86
13	B	1296	1236	25.18	1.73	0.75	0.86
14	B	2667	2545	6.12	100.66	0.75	0.86
15	B	3169	3024	1.48	67.89	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	0.875	-0.056	1.411
H5	-0.875	0.056	1.411
H6	1.144	1.313	-0.852
H7	-1.144	-1.313	-0.852

	C1	S2	S3	H4	H5	H6	H7
C1		1.8161	1.8161	1.0885	1.0885	2.3776	2.3776
S2	1.8161		3.1012	2.4237	2.3514	1.3481	3.1565
S3	1.8161	3.1012		2.3514	2.4237	3.1565	1.3481
H4	1.0885	2.4237	2.3514		1.7544	2.6587	3.2834
H5	1.0885	2.3514	2.4237	1.7544		3.2834	2.6587
H6	2.3776	1.3481	3.1565	2.6587	3.2834		3.4830
H7	2.3776	3.1565	1.3481	3.2834	2.6587	3.4830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.304	C1	S3	H7	96.304
S2	C1	S3	117.258	S2	C1	H4	110.604
S2	C1	H5	105.342	S3	C1	H4	105.342
S3	C1	H5	110.604	H4	C1	H5	107.385

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: mPW1PW91/6-311G*

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	-0.763
2	S	-0.085
3	S	-0.085
4	H	0.292
5	H	0.292
6	H	0.175
7	H	0.175

	x	y	z	Total
	0.000	0.000	0.406	0.406
CHELPG
AIM
ESP

	x	y	z
x	5.489	0.079	0.000
y	0.079	8.673	0.000
z	0.000	0.000	5.501

<r²>	116.336
(<r²>)^1/2	10.786

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)