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	hartrees
Energy at 0K	-438.078138
Energy at 298.15K	-438.081980
HF Energy	-437.729873
Nuclear repulsion energy	55.784235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3166	8.62
2	A'	3071	3071	24.89
3	A'	2717	2717	5.33
4	A'	1479	1479	5.60
5	A'	1355	1355	8.22
6	A'	1096	1096	9.82
7	A'	798	798	0.47
8	A'	718	718	1.88
9	A"	3169	3169	7.81
10	A"	1468	1468	3.29
11	A"	972	972	3.57
12	A"	228	228	10.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.165	0.000
S2	-0.048	-0.672	0.000
H3	1.294	-0.831	0.000
H4	-1.105	1.472	0.000
H5	0.437	1.560	0.903
H6	0.437	1.560	-0.903

	C1	S2	H3	H4	H5	H6
C1		1.8365	2.4052	1.1000	1.0987	1.0987
S2	1.8365		1.3520	2.3897	2.4561	2.4561
H3	2.4052	1.3520		3.3253	2.6959	2.6959
H4	1.1000	2.3897	3.3253		1.7886	1.7886
H5	1.0987	2.4561	2.6959	1.7886		1.8061
H6	1.0987	2.4561	2.6959	1.7886	1.8061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.760	S2	C1	H4	106.210
S2	C1	H5	111.093	S2	C1	H6	111.093
H4	C1	H5	108.874	H4	C1	H6	108.874
H5	C1	H6	110.555

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: CCSD=FULL/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: CCSD=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)