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	hartrees
Energy at 0K	-438.065963
Energy at 298.15K	-438.069810
HF Energy	-437.729823
Nuclear repulsion energy	55.758679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3056	8.19
2	A'	3072	2963	23.96
3	A'	2720	2623	4.47
4	A'	1479	1427	5.63
5	A'	1358	1310	7.92
6	A'	1098	1059	9.68
7	A'	800	772	0.49
8	A'	722	696	1.82
9	A"	3171	3059	7.50
10	A"	1468	1416	3.37
11	A"	977	942	3.58
12	A"	228	220	11.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.165	0.000
S2	-0.048	-0.672	0.000
H3	1.295	-0.831	0.000
H4	-1.105	1.474	0.000
H5	0.437	1.561	0.903
H6	0.437	1.561	-0.903

	C1	S2	H3	H4	H5	H6
C1		1.8372	2.4058	1.1007	1.0994	1.0994
S2	1.8372		1.3526	2.3919	2.4575	2.4575
H3	2.4058	1.3526		3.3272	2.6968	2.6968
H4	1.1007	2.3919	3.3272		1.7894	1.7894
H5	1.0994	2.4575	2.6968	1.7894		1.8064
H6	1.0994	2.4575	2.6968	1.7894	1.8064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.740	S2	C1	H4	106.289
S2	C1	H5	111.117	S2	C1	H6	111.117
H4	C1	H5	108.848	H4	C1	H6	108.848
H5	C1	H6	110.484

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: CCD/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: CCD/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)