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	hartrees
Energy at 0K	-835.204999
Energy at 298.15K
HF Energy	-835.204999
Nuclear repulsion energy	141.945545

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	260	234	7.37	10.77	0.63	0.77
2	A	317	285	20.62	6.95	0.63	0.77
3	A	697	626	4.87	23.83	0.17	0.30
4	A	997	896	4.46	10.43	0.62	0.77
5	A	1340	1204	1.19	21.28	0.71	0.83
6	A	1605	1443	1.38	16.92	0.75	0.86
7	A	2919	2623	5.34	134.92	0.19	0.32
8	A	3278	2945	12.95	91.49	0.15	0.25
9	B	268	241	42.73	0.95	0.75	0.86
10	B	785	705	0.79	2.12	0.75	0.86
11	B	843	758	24.48	17.90	0.75	0.86
12	B	1124	1010	37.90	6.54	0.75	0.86
13	B	1416	1273	28.12	0.51	0.75	0.86
14	B	2918	2622	12.61	117.32	0.75	0.86
15	B	3337	2998	1.79	71.52	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	0.870	-0.049	1.412
H5	-0.870	0.049	1.412
H6	1.104	1.319	-0.878
H7	-1.104	-1.319	-0.878

	C1	S2	S3	H4	H5	H6	H7
C1		1.8148	1.8148	1.0798	1.0798	2.3855	2.3855
S2	1.8148		3.0878	2.4136	2.3506	1.3261	3.1467
S3	1.8148	3.0878		2.3506	2.4136	3.1467	1.3261
H4	1.0798	2.4136	2.3506		1.7436	2.6776	3.2798
H5	1.0798	2.3506	2.4136	1.7436		3.2798	2.6776
H6	2.3855	1.3261	3.1467	2.6776	3.2798		3.4397
H7	2.3855	3.1467	1.3261	3.2798	2.6776	3.4397

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	97.622	C1	S3	H7	97.622
S2	C1	S3	116.578	S2	C1	H4	110.397
S2	C1	H5	105.773	S3	C1	H4	105.773
S3	C1	H5	110.397	H4	C1	H5	107.672

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	-0.613
2	S	-0.035
3	S	-0.035
4	H	0.233
5	H	0.233
6	H	0.109
7	H	0.109

	x	y	z	Total
	0.000	0.000	0.444	0.444
CHELPG
AIM
ESP

	x	y	z
x	5.153	0.182	0.000
y	0.182	7.396	0.000
z	0.000	0.000	5.313

<r²>	115.719
(<r²>)^1/2	10.757

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)