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	hartrees
Energy at 0K	-836.442437
Energy at 298.15K
HF Energy	-836.442437
Nuclear repulsion energy	140.018697

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	225	221	5.99	12.38	0.57	0.73
2	A	297	293	19.98	8.17	0.64	0.78
3	A	617	608	3.23	13.18	0.22	0.36
4	A	882	869	4.51	11.59	0.43	0.60
5	A	1188	1171	1.84	23.90	0.66	0.79
6	A	1433	1412	2.85	18.07	0.74	0.85
7	A	2616	2579	5.45	118.52	0.16	0.27
8	A	3030	2986	8.21	97.14	0.11	0.20
9	B	259	255	49.48	1.23	0.75	0.86
10	B	696	686	9.05	0.72	0.75	0.86
11	B	718	708	37.76	8.38	0.75	0.86
12	B	987	973	27.40	8.44	0.75	0.86
13	B	1244	1227	28.91	6.13	0.75	0.86
14	B	2616	2578	15.16	96.61	0.75	0.86
15	B	3088	3044	1.27	70.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.776
S2	0.000	1.567	-0.179
S3	0.000	-1.567	-0.179
H4	0.887	-0.061	1.426
H5	-0.887	0.061	1.426
H6	1.136	1.308	-0.882
H7	-1.136	-1.308	-0.882

	C1	S2	S3	H4	H5	H6	H7
C1		1.8350	1.8350	1.1010	1.1010	2.3976	2.3976
S2	1.8350		3.1334	2.4520	2.3727	1.3601	3.1697
S3	1.8350	3.1334		2.3727	2.4520	3.1697	1.3601
H4	1.1010	2.4520	2.3727		1.7776	2.6947	3.3120
H5	1.1010	2.3727	2.4520	1.7776		3.3120	2.6947
H6	2.3976	1.3601	3.1697	2.6947	3.3120		3.4645
H7	2.3976	3.1697	1.3601	3.3120	2.6947	3.4645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.113	C1	S3	H7	96.113
S2	C1	S3	117.252	S2	C1	H4	110.773
S2	C1	H5	105.063	S3	C1	H4	105.063
S3	C1	H5	110.773	H4	C1	H5	107.657

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	-0.594
2	S	-0.061
3	S	-0.061
4	H	0.232
5	H	0.232
6	H	0.126
7	H	0.126

	x	y	z	Total
	0.000	0.000	0.425	0.425
CHELPG
AIM
ESP

	x	y	z
x	5.361	0.129	0.000
y	0.129	8.350	0.000
z	0.000	0.000	5.466

<r²>	117.837
(<r²>)^1/2	10.855

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)