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	hartrees
Energy at 0K	-836.954023
Energy at 298.15K
HF Energy	-836.954023
Nuclear repulsion energy	140.289397

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	230	222	9.36	13.06	0.64	0.78
2	A	291	282	13.98	9.73	0.66	0.79
3	A	624	603	2.45	15.01	0.17	0.29
4	A	899	869	5.07	7.22	0.39	0.56
5	A	1217	1177	2.09	13.00	0.66	0.79
6	A	1450	1402	1.80	13.37	0.72	0.84
7	A	2665	2576	0.76	146.71	0.16	0.28
8	A	3084	2982	9.05	102.45	0.09	0.17
9	B	256	248	40.91	3.15	0.75	0.86
10	B	707	683	13.31	0.33	0.75	0.86
11	B	726	702	34.58	9.80	0.75	0.86
12	B	1012	978	31.49	5.16	0.75	0.86
13	B	1275	1233	31.07	0.99	0.75	0.86
14	B	2664	2576	3.47	97.03	0.75	0.86
15	B	3138	3034	1.33	67.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.771
S2	0.000	1.567	-0.180
S3	0.000	-1.567	-0.180
H4	0.878	-0.055	1.412
H5	-0.878	0.055	1.412
H6	1.155	1.345	-0.841
H7	-1.155	-1.345	-0.841

	C1	S2	S3	H4	H5	H6	H7
C1		1.8325	1.8325	1.0889	1.0889	2.3958	2.3958
S2	1.8325		3.1331	2.4365	2.3642	1.3487	3.2014
S3	1.8325	3.1331		2.3642	2.4365	3.2014	1.3487
H4	1.0889	2.4365	2.3642		1.7603	2.6667	3.2972
H5	1.0889	2.3642	2.4365	1.7603		3.2972	2.6667
H6	2.3958	1.3487	3.2014	2.6667	3.2972		3.5462
H7	2.3958	3.2014	1.3487	3.2972	2.6667	3.5462

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.536	C1	S3	H7	96.536
S2	C1	S3	117.484	S2	C1	H4	110.425
S2	C1	H5	105.189	S3	C1	H4	105.189
S3	C1	H5	110.425	H4	C1	H5	107.864

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B3LYP/6-311G**

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	-0.515
2	S	-0.011
3	S	-0.011
4	H	0.185
5	H	0.185
6	H	0.084
7	H	0.084

	x	y	z	Total
	0.000	0.000	0.454	0.454
CHELPG
AIM
ESP

	x	y	z
x	5.733	0.117	0.000
y	0.117	9.140	0.000
z	0.000	0.000	5.706

<r²>	118.343
(<r²>)^1/2	10.879

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)