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	hartrees
Energy at 0K	-28.342365
Energy at 298.15K
HF Energy	-28.342365
Nuclear repulsion energy	38.499894

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	224	218	5.03	10.45	0.55	0.71
2	A	289	280	15.43	6.73	0.58	0.73
3	A	623	604	3.36	15.78	0.16	0.27
4	A	894	866	3.67	7.47	0.30	0.47
5	A	1206	1169	1.30	17.44	0.67	0.80
6	A	1463	1418	1.66	13.65	0.74	0.85
7	A	2633	2553	2.95	140.76	0.14	0.25
8	A	3069	2975	15.84	107.63	0.10	0.18
9	B	255	247	42.20	0.79	0.75	0.86
10	B	706	684	2.86	1.10	0.75	0.86
11	B	730	708	39.36	10.63	0.75	0.86
12	B	1005	975	26.54	5.93	0.75	0.86
13	B	1271	1232	36.91	2.22	0.75	0.86
14	B	2633	2553	10.29	94.35	0.75	0.86
15	B	3130	3034	4.87	74.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.783
S2	0.000	1.576	-0.181
S3	0.000	-1.576	-0.181
H4	0.883	-0.056	1.425
H5	-0.883	0.056	1.425
H6	1.142	1.326	-0.874
H7	-1.142	-1.326	-0.874

	C1	S2	S3	H4	H5	H6	H7
C1		1.8471	1.8471	1.0936	1.0936	2.4100	2.4100
S2	1.8471		3.1513	2.4544	2.3809	1.3594	3.1942
S3	1.8471	3.1513		2.3809	2.4544	3.1942	1.3594
H4	1.0936	2.4544	2.3809		1.7701	2.6953	3.3169
H5	1.0936	2.3809	2.4544	1.7701		3.3169	2.6953
H6	2.4100	1.3594	3.1942	2.6953	3.3169		3.5001
H7	2.4100	3.1942	1.3594	3.3169	2.6953	3.5001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.269	C1	S3	H7	96.269
S2	C1	S3	117.087	S2	C1	H4	110.519
S2	C1	H5	105.224	S3	C1	H4	105.224
S3	C1	H5	110.519	H4	C1	H5	108.050

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B3LYP/CEP-121G*

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	-0.477
2	S	-0.097
3	S	-0.097
4	H	0.218
5	H	0.218
6	H	0.118
7	H	0.118

	x	y	z	Total
	0.000	0.000	0.464	0.464
CHELPG
AIM
ESP

	x	y	z
x	5.926	0.280	0.000
y	0.280	9.230	0.000
z	0.000	0.000	6.162

<r²>	66.547
(<r²>)^1/2	8.158

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)