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	hartrees
Energy at 0K	-438.068159
Energy at 298.15K	-438.071999
HF Energy	-437.729758
Nuclear repulsion energy	55.708602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3060	8.95
2	A'	3063	2968	25.22
3	A'	2707	2622	5.47
4	A'	1477	1430	5.47
5	A'	1353	1311	8.74
6	A'	1095	1061	9.59
7	A'	797	772	0.48
8	A'	716	693	1.99
9	A"	3161	3062	8.16
10	A"	1465	1419	3.21
11	A"	974	943	3.48
12	A"	228	221	10.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.166	0.000
S2	-0.048	-0.673	0.000
H3	1.296	-0.831	0.000
H4	-1.106	1.475	0.000
H5	0.438	1.562	0.904
H6	0.438	1.562	-0.904

	C1	S2	H3	H4	H5	H6
C1		1.8393	2.4074	1.1011	1.0998	1.0998
S2	1.8393		1.3538	2.3937	2.4591	2.4591
H3	2.4074	1.3538		3.3290	2.6975	2.6975
H4	1.1011	2.3937	3.3290		1.7907	1.7907
H5	1.0998	2.4591	2.6975	1.7907		1.8075
H6	1.0998	2.4591	2.6975	1.7907	1.8075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.687	S2	C1	H4	106.259
S2	C1	H5	111.067	S2	C1	H6	111.067
H4	C1	H5	108.898	H4	C1	H6	108.898
H5	C1	H6	110.518

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: QCISD/aug-cc-pVDZ

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: QCISD/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)