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	hartrees
Energy at 0K	-836.608813
Energy at 298.15K
HF Energy	-836.608813
Nuclear repulsion energy	141.300950

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	210	4.05	4.83	0.39	0.56
2	A	295	284	8.92	1.11	0.22	0.36
3	A	645	621	3.01	13.86	0.15	0.25
4	A	892	858	3.94	9.90	0.08	0.15
5	A	1186	1141	0.39	3.61	0.71	0.83
6	A	1412	1359	1.54	8.76	0.64	0.78
7	A	2695	2593	0.00	150.37	0.06	0.12
8	A	3097	2980	5.91	110.09	0.06	0.12
9	B	240	231	36.42	0.16	0.75	0.86
10	B	702	675	1.27	0.65	0.75	0.86
11	B	769	740	30.15	5.04	0.75	0.86
12	B	990	953	14.65	1.17	0.75	0.86
13	B	1236	1190	25.27	0.06	0.75	0.86
14	B	2694	2592	0.23	54.04	0.75	0.86
15	B	3164	3044	1.90	59.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.780
S2	0.000	1.546	-0.179
S3	0.000	-1.546	-0.179
H4	0.886	-0.055	1.424
H5	-0.886	0.055	1.424
H6	1.122	1.281	-0.891
H7	-1.122	-1.281	-0.891

	C1	S2	S3	H4	H5	H6	H7
C1		1.8198	1.8198	1.0965	1.0965	2.3860	2.3860
S2	1.8198		3.0929	2.4331	2.3618	1.3549	3.1244
S3	1.8198	3.0929		2.3618	2.4331	3.1244	1.3549
H4	1.0965	2.4331	2.3618		1.7750	2.6835	3.3005
H5	1.0965	2.3618	2.4331	1.7750		3.3005	2.6835
H6	2.3860	1.3549	3.1244	2.6835	3.3005		3.4061
H7	2.3860	3.1244	1.3549	3.3005	2.6835	3.4061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.351	C1	S3	H7	96.351
S2	C1	S3	116.382	S2	C1	H4	110.631
S2	C1	H5	105.469	S3	C1	H4	105.469
S3	C1	H5	110.631	H4	C1	H5	108.075

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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	-0.340
2	S	0.116
3	S	0.116
4	H	-0.074
5	H	-0.074
6	H	0.128
7	H	0.128

	x	y	z	Total
	0.000	0.000	0.472	0.472
CHELPG
AIM
ESP

	x	y	z
x	7.233	0.363	0.000
y	0.363	10.641	0.000
z	0.000	0.000	7.727

<r²>	115.804
(<r²>)^1/2	10.761

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)