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	hartrees
Energy at 0K	-836.539214
Energy at 298.15K
HF Energy	-836.539214
Nuclear repulsion energy	140.621822

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	195	195	4.34	6.17	0.39	0.56
2	A	281	281	6.95	1.16	0.15	0.26
3	A	614	614	2.02	12.85	0.14	0.25
4	A	864	864	3.48	11.34	0.08	0.15
5	A	1156	1156	0.57	3.73	0.72	0.84
6	A	1392	1392	1.45	9.87	0.62	0.77
7	A	2608	2608	0.02	159.57	0.06	0.12
8	A	3009	3009	5.13	116.02	0.06	0.12
9	B	234	234	33.73	0.27	0.75	0.86
10	B	679	679	4.00	0.62	0.75	0.86
11	B	712	712	35.91	3.91	0.75	0.86
12	B	965	965	13.90	1.14	0.75	0.86
13	B	1202	1202	25.32	0.24	0.75	0.86
14	B	2607	2607	0.32	53.04	0.75	0.86
15	B	3063	3063	2.00	61.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.775
S2	0.000	1.559	-0.180
S3	0.000	-1.559	-0.180
H4	0.886	-0.058	1.417
H5	-0.886	0.058	1.417
H6	1.141	1.310	-0.869
H7	-1.141	-1.310	-0.869

	C1	S2	S3	H4	H5	H6	H7
C1		1.8274	1.8274	1.0959	1.0959	2.3913	2.3913
S2	1.8274		3.1172	2.4389	2.3636	1.3559	3.1632
S3	1.8274	3.1172		2.3636	2.4389	3.1632	1.3559
H4	1.0959	2.4389	2.3636		1.7752	2.6764	3.3017
H5	1.0959	2.3636	2.4389	1.7752		3.3017	2.6764
H6	2.3913	1.3559	3.1632	2.6764	3.3017		3.4745
H7	2.3913	3.1632	1.3559	3.3017	2.6764	3.4745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.260	C1	S3	H7	96.260
S2	C1	S3	117.055	S2	C1	H4	110.573
S2	C1	H5	105.135	S3	C1	H4	105.135
S3	C1	H5	110.573	H4	C1	H5	108.171

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: PBEPBE/daug-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	0.292
2	S	-0.569
3	S	-0.569
4	H	0.242
5	H	0.242
6	H	0.181
7	H	0.181

	x	y	z	Total
	0.000	0.000	0.502	0.502
CHELPG
AIM
ESP

	x	y	z
x	7.720	0.452	0.000
y	0.452	11.435	0.000
z	0.000	0.000	8.213

<r²>	117.135
(<r²>)^1/2	10.823

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: PBEPBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)