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	hartrees
Energy at 0K	-836.450928
Energy at 298.15K
HF Energy	-836.450928
Nuclear repulsion energy	140.028568

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	220	217	6.74	12.47	0.59	0.74
2	A	294	290	18.74	7.93	0.62	0.77
3	A	615	606	3.25	13.10	0.22	0.36
4	A	875	863	4.35	11.44	0.43	0.60
5	A	1176	1160	1.56	22.72	0.66	0.79
6	A	1414	1395	2.56	17.79	0.74	0.85
7	A	2623	2587	2.95	121.74	0.14	0.25
8	A	3029	2988	7.48	98.84	0.10	0.18
9	B	253	250	48.33	1.22	0.75	0.86
10	B	690	680	6.49	1.06	0.75	0.86
11	B	716	706	39.89	8.01	0.75	0.86
12	B	978	965	26.23	8.20	0.75	0.86
13	B	1230	1213	28.28	5.66	0.75	0.86
14	B	2622	2586	8.80	91.54	0.75	0.86
15	B	3091	3049	1.02	68.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.775
S2	0.000	1.567	-0.179
S3	0.000	-1.567	-0.179
H4	0.886	-0.061	1.424
H5	-0.886	0.061	1.424
H6	1.136	1.312	-0.878
H7	-1.136	-1.312	-0.878

	C1	S2	S3	H4	H5	H6	H7
C1		1.8349	1.8349	1.1000	1.1000	2.3970	2.3970
S2	1.8349		3.1347	2.4506	2.3716	1.3580	3.1735
S3	1.8349	3.1347		2.3716	2.4506	3.1735	1.3580
H4	1.1000	2.4506	2.3716		1.7767	2.6920	3.3097
H5	1.1000	2.3716	2.4506	1.7767		3.3097	2.6920
H6	2.3970	1.3580	3.1735	2.6920	3.3097		3.4713
H7	2.3970	3.1735	1.3580	3.3097	2.6920	3.4713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.157	C1	S3	H7	96.157
S2	C1	S3	117.337	S2	C1	H4	110.725
S2	C1	H5	105.037	S3	C1	H4	105.037
S3	C1	H5	110.725	H4	C1	H5	107.721

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: PBEPBE/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	-0.522
2	S	-0.030
3	S	-0.030
4	H	0.197
5	H	0.197
6	H	0.095
7	H	0.095

	x	y	z	Total
	0.000	0.000	0.427	0.427
CHELPG
AIM
ESP

	x	y	z
x	5.409	0.142	0.000
y	0.142	8.400	0.000
z	0.000	0.000	5.518

<r²>	117.848
(<r²>)^1/2	10.856

All results from a given calculation for HSCH2SH (Methanedithiol)

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

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)