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	hartrees
Energy at 0K	-437.823650
Energy at 298.15K	-437.827454
HF Energy	-437.646123
Nuclear repulsion energy	54.349282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3048	8.99
2	A'	3073	2948	21.41
3	A'	2444	2345	58.97
4	A'	1533	1471	8.07
5	A'	1420	1363	6.92
6	A'	1099	1055	22.69
7	A'	782	750	3.97
8	A'	659	632	1.82
9	A"	3172	3044	13.22
10	A"	1524	1462	7.74
11	A"	1003	962	5.71
12	A"	224	214	22.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	1.213	0.000
S2	-0.050	-0.695	0.000
H3	1.326	-0.859	0.000
H4	-1.105	1.511	0.000
H5	0.442	1.594	0.902
H6	0.442	1.594	-0.902

	C1	S2	H3	H4	H5	H6
C1		1.9074	2.4867	1.0961	1.0959	1.0959
S2	1.9074		1.3855	2.4453	2.5084	2.5084
H3	2.4867	1.3855		3.3949	2.7585	2.7585
H4	1.0961	2.4453	3.3949		1.7924	1.7924
H5	1.0959	2.5084	2.7585	1.7924		1.8042
H6	1.0959	2.5084	2.7585	1.7924	1.8042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.802	S2	C1	H4	105.815
S2	C1	H5	110.340	S2	C1	H6	110.340
H4	C1	H5	109.708	H4	C1	H6	109.708
H5	C1	H6	110.809

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: CCD/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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All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: CCD/6-31G

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)