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	hartrees
Energy at 0K	-832.305091
Energy at 298.15K
HF Energy	-832.233881
Nuclear repulsion energy	136.905797

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	237	9.22	25.24	0.64	0.78
2	A	279	279	29.86	19.40	0.70	0.82
3	A	586	586	5.78	21.28	0.17	0.29
4	A	886	886	5.25	20.30	0.66	0.80
5	A	1227	1227	1.41	26.91	0.73	0.84
6	A	1521	1521	3.06	20.17	0.75	0.86
7	A	2478	2478	7.65	134.05	0.19	0.32
8	A	3168	3168	4.37	83.06	0.11	0.20
9	B	240	240	57.06	6.83	0.75	0.86
10	B	685	685	44.23	11.65	0.75	0.86
11	B	724	724	0.08	6.53	0.75	0.86
12	B	1006	1006	28.38	11.15	0.75	0.86
13	B	1286	1286	24.16	1.87	0.75	0.86
14	B	2477	2477	28.57	97.99	0.75	0.86
15	B	3240	3240	0.00	59.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.827
S2	0.000	1.599	-0.191
S3	0.000	-1.599	-0.191
H4	0.889	-0.051	1.448
H5	-0.889	0.051	1.448
H6	1.164	1.341	-0.869
H7	-1.164	-1.341	-0.869

	C1	S2	S3	H4	H5	H6	H7
C1		1.8958	1.8958	1.0859	1.0859	2.4553	2.4553
S2	1.8958		3.1983	2.4905	2.4236	1.3714	3.2339
S3	1.8958	3.1983		2.4236	2.4905	3.2339	1.3714
H4	1.0859	2.4905	2.4236		1.7815	2.7169	3.3536
H5	1.0859	2.4236	2.4905	1.7815		3.3536	2.7169
H6	2.4553	1.3714	3.2339	2.7169	3.3536		3.5517
H7	2.4553	3.2339	1.3714	3.3536	2.7169	3.5517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.115	C1	S3	H7	96.115
S2	C1	S3	115.023	S2	C1	H4	110.312
S2	C1	H5	105.502	S3	C1	H4	105.502
S3	C1	H5	110.312	H4	C1	H5	110.229

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B2PLYP/3-21G

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	-0.833
2	S	0.052
3	S	0.052
4	H	0.272
5	H	0.272
6	H	0.093
7	H	0.093

	x	y	z	Total
	0.000	0.000	0.436	0.436
CHELPG
AIM
ESP

	x	y	z
x	5.000	0.006	0.000
y	0.006	7.752	0.000
z	0.000	0.000	4.798

<r²>	122.935
(<r²>)^1/2	11.088

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B2PLYP/3-21G

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)