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	hartrees
Energy at 0K	-438.665002
Energy at 298.15K
HF Energy	-438.665002
Nuclear repulsion energy	55.427723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3059	3059	8.77
2	A'	2966	2966	27.88
3	A'	2580	2580	11.37
4	A'	1418	1418	6.61
5	A'	1292	1292	11.29
6	A'	1055	1055	12.04
7	A'	770	770	0.20
8	A'	662	662	2.05
9	A"	3053	3053	12.99
10	A"	1407	1407	3.52
11	A"	929	929	5.56
12	A"	253	253	13.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.170	0.000
S2	-0.048	-0.676	0.000
H3	1.307	-0.834	0.000
H4	-1.113	1.473	0.000
H5	0.436	1.577	0.908
H6	0.436	1.577	-0.908

	C1	S2	H3	H4	H5	H6
C1		1.8465	2.4200	1.1071	1.1067	1.1067
S2	1.8465		1.3647	2.3987	2.4770	2.4770
H3	2.4200	1.3647		3.3442	2.7202	2.7202
H4	1.1071	2.3987	3.3442		1.7986	1.7986
H5	1.1067	2.4770	2.7202	1.7986		1.8166
H6	1.1067	2.4770	2.7202	1.7986	1.8166

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.663	S2	C1	H4	105.878
S2	C1	H5	111.555	S2	C1	H6	111.555
H4	C1	H5	108.677	H4	C1	H6	108.677
H5	C1	H6	110.324

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: BLYP/cc-pV(D+d)Z

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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Number	Element	Mulliken
1	C	-0.111
2	S	-0.095
3	H	0.055
4	H	0.053
5	H	0.049
6	H	0.049

	x	y	z	Total
	0.709	1.215	0.000	1.407
CHELPG
AIM
ESP

	x	y	z
x	4.144	-0.278	0.000
y	-0.278	5.236	0.000
z	0.000	0.000	3.002

<r²>	41.204
(<r²>)^1/2	6.419

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: BLYP/cc-pV(D+d)Z

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)