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	hartrees
Energy at 0K	-836.816915
Energy at 298.15K
HF Energy	-836.816915
Nuclear repulsion energy	138.621749

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	216	215	6.89	13.83	0.58	0.73
2	A	284	282	16.47	8.43	0.60	0.75
3	A	589	585	3.24	15.24	0.20	0.33
4	A	870	863	3.38	11.64	0.43	0.61
5	A	1175	1166	1.78	22.14	0.67	0.80
6	A	1425	1415	0.97	18.03	0.75	0.85
7	A	2582	2562	4.77	123.55	0.16	0.27
8	A	3020	2997	10.36	96.17	0.11	0.20
9	B	249	247	43.79	1.46	0.75	0.86
10	B	665	660	48.78	3.94	0.75	0.86
11	B	692	687	3.38	6.23	0.75	0.86
12	B	978	970	24.33	8.61	0.75	0.86
13	B	1231	1222	35.06	4.57	0.75	0.86
14	B	2582	2562	15.06	91.07	0.75	0.86
15	B	3081	3057	2.20	67.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.781
S2	0.000	1.588	-0.181
S3	0.000	-1.588	-0.181
H4	0.888	-0.060	1.424
H5	-0.888	0.060	1.424
H6	1.147	1.347	-0.872
H7	-1.147	-1.347	-0.872

	C1	S2	S3	H4	H5	H6	H7
C1		1.8563	1.8563	1.0980	1.0980	2.4207	2.4207
S2	1.8563		3.1753	2.4655	2.3872	1.3603	3.2253
S3	1.8563	3.1753		2.3872	2.4655	3.2253	1.3603
H4	1.0980	2.4655	2.3872		1.7797	2.7047	3.3266
H5	1.0980	2.3872	2.4655	1.7797		3.3266	2.7047
H6	2.4207	1.3603	3.2253	2.7047	3.3266		3.5378
H7	2.4207	3.2253	1.3603	3.3266	2.7047	3.5378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.404	C1	S3	H7	96.404
S2	C1	S3	117.580	S2	C1	H4	110.498
S2	C1	H5	104.889	S3	C1	H4	104.889
S3	C1	H5	110.498	H4	C1	H5	108.278

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: BLYP/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	-0.424
2	S	-0.026
3	S	-0.026
4	H	0.165
5	H	0.165
6	H	0.074
7	H	0.074

	x	y	z	Total
	0.000	0.000	0.453	0.453
CHELPG
AIM
ESP

	x	y	z
x	5.440	0.163	0.000
y	0.163	8.593	0.000
z	0.000	0.000	5.510

<r²>	120.226
(<r²>)^1/2	10.965

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)