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	hartrees
Energy at 0K	-835.215856
Energy at 298.15K
HF Energy	-835.215856
Nuclear repulsion energy	141.930095

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	257	232	8.14	10.82	0.64	0.78
2	A	316	285	19.50	6.68	0.61	0.76
3	A	695	628	4.91	23.63	0.17	0.29
4	A	992	895	4.34	10.07	0.61	0.76
5	A	1329	1200	0.95	20.02	0.71	0.83
6	A	1588	1433	1.52	16.40	0.75	0.86
7	A	2897	2615	2.93	133.64	0.17	0.29
8	A	3255	2938	12.44	92.67	0.14	0.24
9	B	264	239	42.08	0.92	0.75	0.86
10	B	779	703	0.72	2.12	0.75	0.86
11	B	842	760	24.09	17.74	0.75	0.86
12	B	1116	1007	36.13	6.25	0.75	0.86
13	B	1403	1266	26.58	0.37	0.75	0.86
14	B	2897	2614	7.11	109.15	0.75	0.86
15	B	3317	2994	1.64	70.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.775
S2	0.000	1.544	-0.179
S3	0.000	-1.544	-0.179
H4	0.871	-0.049	1.412
H5	-0.871	0.049	1.412
H6	1.105	1.321	-0.879
H7	-1.105	-1.321	-0.879

	C1	S2	S3	H4	H5	H6	H7
C1		1.8146	1.8146	1.0803	1.0803	2.3875	2.3875
S2	1.8146		3.0881	2.4135	2.3503	1.3269	3.1497
S3	1.8146	3.0881		2.3503	2.4135	3.1497	1.3269
H4	1.0803	2.4135	2.3503		1.7450	2.6790	3.2817
H5	1.0803	2.3503	2.4135	1.7450		3.2817	2.6790
H6	2.3875	1.3269	3.1497	2.6790	3.2817		3.4446
H7	2.3875	3.1497	1.3269	3.2817	2.6790	3.4446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	97.716	C1	S3	H7	97.716
S2	C1	S3	116.617	S2	C1	H4	110.374
S2	C1	H5	105.746	S3	C1	H4	105.746
S3	C1	H5	110.374	H4	C1	H5	107.739

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: HF/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	-0.521
2	S	0.009
3	S	0.009
4	H	0.186
5	H	0.186
6	H	0.066
7	H	0.066

	x	y	z	Total
	0.000	0.000	0.448	0.448
CHELPG
AIM
ESP

	x	y	z
x	5.192	0.190	0.000
y	0.190	7.458	0.000
z	0.000	0.000	5.368

<r²>	115.699
(<r²>)^1/2	10.756

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: HF/6-31G**

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)