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	hartrees
Energy at 0K	-836.209745
Energy at 298.15K
HF Energy	-835.290155
Nuclear repulsion energy	142.533804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	3114	6.10
2	A	2726	2726	0.05
3	A	1488	1488	1.34
4	A	1233	1233	0.47
5	A	931	931	3.79
6	A	663	663	2.19
7	A	299	299	7.49
8	A	226	226	4.14
9	B	3168	3168	1.44
10	B	2725	2725	0.13
11	B	1292	1292	20.23
12	B	1032	1032	18.57
13	B	806	806	15.90
14	B	728	728	0.47
15	B	244	244	29.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.776
S2	0.000	1.533	-0.179
S3	0.000	-1.533	-0.179
H4	0.877	-0.052	1.415
H5	-0.877	0.052	1.415
H6	1.103	1.267	-0.885
H7	-1.103	-1.267	-0.885

	C1	S2	S3	H4	H5	H6	H7
C1		1.8060	1.8060	1.0863	1.0863	2.3626	2.3626
S2	1.8060		3.0664	2.4131	2.3456	1.3367	3.0916
S3	1.8060	3.0664		2.3456	2.4131	3.0916	1.3367
H4	1.0863	2.4131	2.3456		1.7562	2.6620	3.2692
H5	1.0863	2.3456	2.4131	1.7562		3.2692	2.6620
H6	2.3626	1.3367	3.0916	2.6620	3.2692		3.3598
H7	2.3626	3.0916	1.3367	3.2692	2.6620	3.3598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.348	C1	S3	H7	96.348
S2	C1	S3	116.196	S2	C1	H4	110.612
S2	C1	H5	105.674	S3	C1	H4	105.674
S3	C1	H5	110.612	H4	C1	H5	107.872

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: CCSD=FULL/6-311+G(3df,2p)

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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All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: CCSD=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)