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	hartrees
Energy at 0K	-836.837333
Energy at 298.15K
HF Energy	-836.837333
Nuclear repulsion energy	141.349346

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	236	236	8.82	10.85	0.63	0.78
2	A	301	301	17.86	6.82	0.61	0.76
3	A	650	650	3.91	15.81	0.19	0.33
4	A	921	921	4.71	10.52	0.53	0.69
5	A	1229	1229	0.98	21.77	0.68	0.81
6	A	1475	1475	2.99	17.03	0.75	0.85
7	A	2751	2751	2.90	120.24	0.16	0.27
8	A	3119	3119	7.76	93.96	0.11	0.20
9	B	251	251	46.33	1.08	0.75	0.86
10	B	725	725	1.48	1.73	0.75	0.86
11	B	778	778	27.54	10.87	0.75	0.86
12	B	1028	1028	29.25	7.30	0.75	0.86
13	B	1293	1293	22.71	2.69	0.75	0.86
14	B	2750	2750	7.65	94.18	0.75	0.86
15	B	3184	3184	0.80	67.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.777
S2	0.000	1.549	-0.179
S3	0.000	-1.549	-0.179
H4	0.879	-0.053	1.420
H5	-0.879	0.053	1.420
H6	1.116	1.295	-0.881
H7	-1.116	-1.295	-0.881

	C1	S2	S3	H4	H5	H6	H7
C1		1.8205	1.8205	1.0909	1.0909	2.3813	2.3813
S2	1.8205		3.0985	2.4289	2.3602	1.3426	3.1347
S3	1.8205	3.0985		2.3602	2.4289	3.1347	1.3426
H4	1.0909	2.4289	2.3602		1.7618	2.6776	3.2893
H5	1.0909	2.3602	2.4289	1.7618		3.2893	2.6776
H6	2.3813	1.3426	3.1347	2.6776	3.2893		3.4185
H7	2.3813	3.1347	1.3426	3.2893	2.6776	3.4185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.500	C1	S3	H7	96.500
S2	C1	S3	116.640	S2	C1	H4	110.563
S2	C1	H5	105.566	S3	C1	H4	105.566
S3	C1	H5	110.563	H4	C1	H5	107.700

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: wB97X-D/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	-0.524
2	S	-0.024
3	S	-0.024
4	H	0.198
5	H	0.198
6	H	0.087
7	H	0.087

	x	y	z	Total
	0.000	0.000	0.432	0.432
CHELPG
AIM
ESP

	x	y	z
x	5.294	0.125	0.000
y	0.125	7.797	0.000
z	0.000	0.000	5.434

<r²>	115.821
(<r²>)^1/2	10.762

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: wB97X-D/6-31G**

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)