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	hartrees
Energy at 0K	-438.658865
Energy at 298.15K	-438.662755
HF Energy	-438.658865
Nuclear repulsion energy	56.030066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3168	4.50
2	A'	3060	3060	24.50
3	A'	2693	2693	6.31
4	A'	1455	1455	8.16
5	A'	1330	1330	6.89
6	A'	1084	1084	13.22
7	A'	796	796	0.39
8	A'	716	716	2.41
9	A"	3163	3163	7.46
10	A"	1445	1445	5.34
11	A"	959	959	6.35
12	A"	262	262	17.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.155	0.000
S2	-0.048	-0.667	0.000
H3	1.297	-0.832	0.000
H4	-1.105	1.458	0.000
H5	0.432	1.559	0.902
H6	0.432	1.559	-0.902

	C1	S2	H3	H4	H5	H6
C1		1.8225	2.3998	1.0992	1.0988	1.0988
S2	1.8225		1.3553	2.3738	2.4496	2.4496
H3	2.3998	1.3553		3.3189	2.6979	2.6979
H4	1.0992	2.3738	3.3189		1.7850	1.7850
H5	1.0988	2.4496	2.6979	1.7850		1.8040
H6	1.0988	2.4496	2.6979	1.7850	1.8040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.987	S2	C1	H4	106.010
S2	C1	H5	111.557	S2	C1	H6	111.557
H4	C1	H5	108.599	H4	C1	H6	108.599
H5	C1	H6	110.344

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3PW91/cc-pCVDZ

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	-0.205
2	S	-0.142
3	H	0.092
4	H	0.089
5	H	0.083
6	H	0.083

	x	y	z	Total
	0.825	1.339	0.000	1.573
CHELPG
AIM
ESP

	x	y	z
x	4.029	-0.271	0.000
y	-0.271	5.083	0.000
z	0.000	0.000	2.932

<r²>	40.478
(<r²>)^1/2	6.362

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3PW91/cc-pCVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)