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	hartrees
Energy at 0K	-835.257124
Energy at 298.15K
HF Energy	-835.257124
Nuclear repulsion energy	141.890555

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	262	237	8.25	11.73	0.65	0.79
2	A	316	286	20.32	10.00	0.69	0.82
3	A	689	623	4.59	23.17	0.16	0.28
4	A	987	893	5.17	7.40	0.54	0.70
5	A	1339	1211	2.51	14.06	0.72	0.84
6	A	1594	1441	1.02	13.13	0.71	0.83
7	A	2836	2565	2.59	150.73	0.19	0.32
8	A	3257	2946	16.90	95.18	0.12	0.22
9	B	270	244	42.29	2.49	0.75	0.86
10	B	774	700	0.67	0.83	0.75	0.86
11	B	832	752	31.03	16.13	0.75	0.86
12	B	1117	1010	42.32	4.47	0.75	0.86
13	B	1409	1275	29.32	0.02	0.75	0.86
14	B	2835	2564	6.73	118.10	0.75	0.86
15	B	3314	2997	3.00	70.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.773
S2	0.000	1.545	-0.179
S3	0.000	-1.545	-0.179
H4	0.870	-0.049	1.409
H5	-0.870	0.049	1.409
H6	1.119	1.326	-0.865
H7	-1.119	-1.326	-0.865

	C1	S2	S3	H4	H5	H6	H7
C1		1.8145	1.8145	1.0786	1.0786	2.3868	2.3868
S2	1.8145		3.0891	2.4118	2.3487	1.3309	3.1568
S3	1.8145	3.0891		2.3487	2.4118	3.1568	1.3309
H4	1.0786	2.4118	2.3487		1.7423	2.6696	3.2806
H5	1.0786	2.3487	2.4118	1.7423		3.2806	2.6696
H6	2.3868	1.3309	3.1568	2.6696	3.2806		3.4707
H7	2.3868	3.1568	1.3309	3.2806	2.6696	3.4707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	97.532	C1	S3	H7	97.532
S2	C1	S3	116.697	S2	C1	H4	110.354
S2	C1	H5	105.725	S3	C1	H4	105.725
S3	C1	H5	110.354	H4	C1	H5	107.737

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: HF/6-311G*

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	-0.693
2	S	-0.084
3	S	-0.084
4	H	0.275
5	H	0.275
6	H	0.155
7	H	0.155

	x	y	z	Total
	0.000	0.000	0.439	0.439
CHELPG
AIM
ESP

	x	y	z
x	5.303	0.086	0.000
y	0.086	8.049	0.000
z	0.000	0.000	5.371

<r²>	116.113
(<r²>)^1/2	10.776

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)