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	hartrees
Energy at 0K	-836.845064
Energy at 298.15K
HF Energy	-836.845064
Nuclear repulsion energy	141.622255

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	246	246	7.48	11.20	0.64	0.78
2	A	303	303	18.59	9.94	0.70	0.82
3	A	656	656	2.80	15.90	0.16	0.27
4	A	938	938	6.57	6.72	0.44	0.61
5	A	1242	1242	2.22	14.62	0.69	0.81
6	A	1474	1474	2.39	12.45	0.72	0.84
7	A	2693	2693	0.80	139.76	0.17	0.29
8	A	3125	3125	7.57	95.77	0.10	0.18
9	B	264	264	45.69	2.53	0.75	0.86
10	B	732	732	3.49	0.28	0.75	0.86
11	B	775	775	32.42	10.22	0.75	0.86
12	B	1042	1042	36.65	4.97	0.75	0.86
13	B	1298	1298	24.35	1.22	0.75	0.86
14	B	2692	2692	2.94	103.21	0.75	0.86
15	B	3180	3180	0.65	65.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.777
S2	0.000	1.545	-0.180
S3	0.000	-1.545	-0.180
H4	0.877	-0.053	1.419
H5	-0.877	0.053	1.419
H6	1.128	1.283	-0.864
H7	-1.128	-1.283	-0.864

	C1	S2	S3	H4	H5	H6	H7
C1		1.8176	1.8176	1.0881	1.0881	2.3684	2.3684
S2	1.8176		3.0904	2.4248	2.3565	1.3444	3.1205
S3	1.8176	3.0904		2.3565	2.4248	3.1205	1.3444
H4	1.0881	2.4248	2.3565		1.7570	2.6567	3.2774
H5	1.0881	2.3565	2.4248	1.7570		3.2774	2.6567
H6	2.3684	1.3444	3.1205	2.6567	3.2774		3.4162
H7	2.3684	3.1205	1.3444	3.2774	2.6567	3.4162

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.854	C1	S3	H7	95.854
S2	C1	S3	116.453	S2	C1	H4	110.610
S2	C1	H5	105.625	S3	C1	H4	105.625
S3	C1	H5	110.610	H4	C1	H5	107.685

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: M06-2X/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	-0.777
2	S	-0.070
3	S	-0.070
4	H	0.292
5	H	0.292
6	H	0.167
7	H	0.167

	x	y	z	Total
	0.000	0.000	0.386	0.386
CHELPG
AIM
ESP

	x	y	z
x	5.465	0.064	0.000
y	0.064	8.683	0.000
z	0.000	0.000	5.579

<r²>	115.952
(<r²>)^1/2	10.768

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)