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	hartrees
Energy at 0K	-836.379783
Energy at 298.15K
HF Energy	-836.379783
Nuclear repulsion energy	136.435254

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	219	216	10.64	22.02	0.60	0.75
2	A	281	277	28.35	13.79	0.65	0.79
3	A	584	576	5.39	18.41	0.21	0.34
4	A	842	830	5.40	18.01	0.53	0.69
5	A	1179	1162	2.00	26.80	0.69	0.81
6	A	1443	1423	4.22	19.95	0.75	0.86
7	A	2447	2413	12.21	145.32	0.18	0.30
8	A	3070	3027	6.72	99.10	0.10	0.18
9	B	235	232	63.04	4.05	0.75	0.86
10	B	666	657	66.95	6.41	0.75	0.86
11	B	696	686	0.17	6.55	0.75	0.86
12	B	965	951	27.58	11.43	0.75	0.86
13	B	1244	1227	23.45	5.34	0.75	0.86
14	B	2447	2413	49.28	111.57	0.75	0.86
15	B	3149	3106	0.49	66.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.808
S2	0.000	1.609	-0.187
S3	0.000	-1.609	-0.187
H4	0.895	-0.059	1.441
H5	-0.895	0.059	1.441
H6	1.184	1.363	-0.872
H7	-1.184	-1.363	-0.872

	C1	S2	S3	H4	H5	H6	H7
C1		1.8920	1.8920	1.0977	1.0977	2.4659	2.4659
S2	1.8920		3.2184	2.4968	2.4197	1.3900	3.2718
S3	1.8920	3.2184		2.4197	2.4968	3.2718	1.3900
H4	1.0977	2.4968	2.4197		1.7935	2.7300	3.3722
H5	1.0977	2.4197	2.4968	1.7935		3.3722	2.7300
H6	2.4659	1.3900	3.2718	2.7300	3.3722		3.6113
H7	2.4659	3.2718	1.3900	3.3722	2.7300	3.6113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.213	C1	S3	H7	96.213
S2	C1	S3	116.545	S2	C1	H4	110.421
S2	C1	H5	104.935	S3	C1	H4	104.935
S3	C1	H5	110.421	H4	C1	H5	109.551

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: PBEPBE/6-31G

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	-0.723
2	S	0.036
3	S	0.036
4	H	0.240
5	H	0.240
6	H	0.085
7	H	0.085

	x	y	z	Total
	0.000	0.000	0.481	0.481
CHELPG
AIM
ESP

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)