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	hartrees
Energy at 0K	-836.924333
Energy at 298.15K
HF Energy	-836.924333
Nuclear repulsion energy	140.024068

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	221	214	5.79	17.71	0.67	0.80
2	A	292	283	12.63	12.31	0.63	0.77
3	A	621	602	2.54	11.89	0.14	0.25
4	A	890	864	3.12	8.92	0.44	0.61
5	A	1184	1148	0.79	14.99	0.68	0.81
6	A	1425	1382	0.75	13.89	0.75	0.86
7	A	2654	2575	1.70	146.29	0.12	0.21
8	A	3074	2982	10.29	114.04	0.08	0.15
9	B	255	247	40.84	3.43	0.75	0.86
10	B	702	681	3.20	0.83	0.75	0.86
11	B	731	709	33.71	8.23	0.75	0.86
12	B	992	962	16.01	5.24	0.75	0.86
13	B	1238	1201	29.98	1.56	0.75	0.86
14	B	2654	2574	3.97	89.16	0.75	0.86
15	B	3136	3042	1.54	75.83	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.778
S2	0.000	1.566	-0.179
S3	0.000	-1.566	-0.179
H4	0.888	-0.059	1.424
H5	-0.888	0.059	1.424
H6	1.129	1.308	-0.889
H7	-1.129	-1.308	-0.889

	C1	S2	S3	H4	H5	H6	H7
C1		1.8359	1.8359	1.0994	1.0994	2.4016	2.4016
S2	1.8359		3.1328	2.4496	2.3730	1.3585	3.1692
S3	1.8359	3.1328		2.3730	2.4496	3.1692	1.3585
H4	1.0994	2.4496	2.3730		1.7794	2.6981	3.3137
H5	1.0994	2.3730	2.4496	1.7794		3.3137	2.6981
H6	2.4016	1.3585	3.1692	2.6981	3.3137		3.4566
H7	2.4016	3.1692	1.3585	3.3137	2.6981	3.4566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.350	C1	S3	H7	96.350
S2	C1	S3	117.125	S2	C1	H4	110.616
S2	C1	H5	105.109	S3	C1	H4	105.109
S3	C1	H5	110.616	H4	C1	H5	108.052

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B3LYP/cc-pVDZ

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	-0.198
2	S	-0.070
3	S	-0.070
4	H	0.090
5	H	0.090
6	H	0.079
7	H	0.079

	x	y	z	Total
	0.000	0.000	0.358	0.358
CHELPG
AIM
ESP

	x	y	z
x	5.401	0.123	0.000
y	0.123	8.277	0.000
z	0.000	0.000	5.496

<r²>	117.563
(<r²>)^1/2	10.843

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)