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	hartrees
Energy at 0K	-836.905949
Energy at 298.15K
HF Energy	-836.905949
Nuclear repulsion energy	139.202969

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	201	200	5.55	11.68	0.62	0.77
2	A	275	274	8.03	7.68	0.51	0.68
3	A	588	586	1.96	13.27	0.12	0.21
4	A	865	862	3.00	7.05	0.22	0.36
5	A	1164	1161	0.73	8.04	0.66	0.79
6	A	1412	1408	0.83	11.76	0.72	0.84
7	A	2579	2571	1.03	143.65	0.11	0.19
8	A	3007	2998	8.48	109.70	0.07	0.13
9	B	239	239	35.13	2.23	0.75	0.86
10	B	658	656	43.07	3.14	0.75	0.86
11	B	688	685	3.35	3.33	0.75	0.86
12	B	972	969	13.81	3.35	0.75	0.86
13	B	1215	1211	29.82	0.71	0.75	0.86
14	B	2578	2571	3.82	72.73	0.75	0.86
15	B	3059	3050	1.91	62.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.778
S2	0.000	1.580	-0.181
S3	0.000	-1.580	-0.181
H4	0.885	-0.057	1.416
H5	-0.885	0.057	1.416
H6	1.153	1.349	-0.856
H7	-1.153	-1.349	-0.856

	C1	S2	S3	H4	H5	H6	H7
C1		1.8486	1.8486	1.0926	1.0926	2.4125	2.4125
S2	1.8486		3.1607	2.4524	2.3780	1.3556	3.2198
S3	1.8486	3.1607		2.3780	2.4524	3.2198	1.3556
H4	1.0926	2.4524	2.3780		1.7741	2.6854	3.3144
H5	1.0926	2.3780	2.4524	1.7741		3.3144	2.6854
H6	2.4125	1.3556	3.2198	2.6854	3.3144		3.5491
H7	2.4125	3.2198	1.3556	3.3144	2.6854	3.5491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.470	C1	S3	H7	96.470
S2	C1	S3	117.490	S2	C1	H4	110.329
S2	C1	H5	104.973	S3	C1	H4	104.973
S3	C1	H5	110.329	H4	C1	H5	108.568

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: BLYP/cc-pVTZ

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	-0.202
2	S	-0.108
3	S	-0.108
4	H	0.124
5	H	0.124
6	H	0.085
7	H	0.085

	x	y	z	Total
	0.000	0.000	0.490	0.490
CHELPG
AIM
ESP

	x	y	z
x	6.411	0.230	0.000
y	0.230	10.079	0.000
z	0.000	0.000	6.579

<r²>	119.513
(<r²>)^1/2	10.932

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)