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	hartrees
Energy at 0K	-438.656220
Energy at 298.15K	-438.660095
HF Energy	-438.656220
Nuclear repulsion energy	55.994879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3058	4.53
2	A'	3060	2953	24.58
3	A'	2692	2598	6.63
4	A'	1455	1404	8.11
5	A'	1330	1283	7.05
6	A'	1083	1046	13.11
7	A'	795	767	0.40
8	A'	716	691	2.47
9	A"	3164	3053	7.57
10	A"	1445	1394	5.33
11	A"	959	926	6.29
12	A"	262	252	17.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.156	0.000
S2	-0.048	-0.668	0.000
H3	1.298	-0.832	0.000
H4	-1.105	1.459	0.000
H5	0.433	1.560	0.902
H6	0.433	1.560	-0.902

	C1	S2	H3	H4	H5	H6
C1		1.8241	2.4010	1.0991	1.0988	1.0988
S2	1.8241		1.3562	2.3752	2.4507	2.4507
H3	2.4010	1.3562		3.3201	2.6984	2.6984
H4	1.0991	2.3752	3.3201		1.7851	1.7851
H5	1.0988	2.4507	2.6984	1.7851		1.8039
H6	1.0988	2.4507	2.6984	1.7851	1.8039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.943	S2	C1	H4	106.009
S2	C1	H5	111.533	S2	C1	H6	111.533
H4	C1	H5	108.623	H4	C1	H6	108.623
H5	C1	H6	110.348

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3PW91/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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Number	Element	Mulliken
1	C	-0.207
2	S	-0.139
3	H	0.091
4	H	0.089
5	H	0.083
6	H	0.083

	x	y	z	Total
	0.826	1.337	0.000	1.572
CHELPG
AIM
ESP

	x	y	z
x	4.029	-0.273	0.000
y	-0.273	5.079	0.000
z	0.000	0.000	2.924

<r²>	40.504
(<r²>)^1/2	6.364

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)