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	hartrees
Energy at 0K	-60.687571
Energy at 298.15K
HF Energy	-60.687571
Nuclear repulsion energy	47.382422

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	227	11.57	41.39	0.68	0.81
2	A	283	272	25.78	30.35	0.70	0.82
3	A	595	572	5.63	22.35	0.12	0.22
4	A	879	845	2.82	16.89	0.64	0.78
5	A	1223	1176	1.59	22.03	0.74	0.85
6	A	1466	1409	3.32	14.43	0.75	0.86
7	A	2511	2414	10.48	164.52	0.14	0.25
8	A	3132	3010	16.45	115.64	0.05	0.10
9	B	250	240	54.42	18.69	0.75	0.86
10	B	689	662	53.25	12.83	0.75	0.86
11	B	719	691	0.16	4.18	0.75	0.86
12	B	1003	964	22.81	9.31	0.75	0.86
13	B	1290	1240	14.71	1.40	0.75	0.86
14	B	2511	2413	31.19	94.34	0.75	0.86
15	B	3215	3090	3.01	59.94	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.807
S2	0.000	1.605	-0.187
S3	0.000	-1.605	-0.187
H4	0.889	-0.055	1.436
H5	-0.889	0.055	1.436
H6	1.179	1.378	-0.865
H7	-1.179	-1.378	-0.865

	C1	S2	S3	H4	H5	H6	H7
C1		1.8881	1.8881	1.0905	1.0905	2.4664	2.4664
S2	1.8881		3.2109	2.4866	2.4141	1.3787	3.2790
S3	1.8881	3.2109		2.4141	2.4866	3.2790	1.3787
H4	1.0905	2.4866	2.4141		1.7810	2.7265	3.3645
H5	1.0905	2.4141	2.4866	1.7810		3.3645	2.7265
H6	2.4664	1.3787	3.2790	2.7265	3.3645		3.6275
H7	2.4664	3.2790	1.3787	3.3645	2.7265	3.6275

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.812	C1	S3	H7	96.812
S2	C1	S3	116.485	S2	C1	H4	110.301
S2	C1	H5	105.111	S3	C1	H4	105.111
S3	C1	H5	110.301	H4	C1	H5	109.483

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B3LYP/LANL2DZ

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	-0.784
2	S	0.004
3	S	0.004
4	H	0.294
5	H	0.294
6	H	0.094
7	H	0.094

	x	y	z	Total
	0.000	0.000	0.421	0.421
CHELPG
AIM
ESP

	x	y	z
x	4.915	-0.200	0.000
y	-0.200	8.065	0.000
z	0.000	0.000	4.518

<r²>	70.025
(<r²>)^1/2	8.368

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)