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	hartrees
Energy at 0K	-437.431085
Energy at 298.15K	-437.434926
HF Energy	-437.431085
Nuclear repulsion energy	56.449982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	3051	1.90
2	A'	2998	2950	14.26
3	A'	2641	2599	1.82
4	A'	1411	1388	9.72
5	A'	1282	1261	2.90
6	A'	1052	1035	15.46
7	A'	783	770	0.28
8	A'	720	708	1.88
9	A"	3097	3048	2.20
10	A"	1399	1376	5.73
11	A"	927	912	7.00
12	A"	256	251	17.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.143	0.000
S2	-0.048	-0.661	0.000
H3	1.299	-0.809	0.000
H4	-1.106	1.440	0.000
H5	0.432	1.544	0.903
H6	0.432	1.544	-0.903

	C1	S2	H3	H4	H5	H6
C1		1.8040	2.3713	1.0989	1.0988	1.0988
S2	1.8040		1.3548	2.3528	2.4309	2.4309
H3	2.3713	1.3548		3.2926	2.6651	2.6651
H4	1.0989	2.3528	3.2926		1.7867	1.7867
H5	1.0988	2.4309	2.6651	1.7867		1.8065
H6	1.0988	2.4309	2.6651	1.7867	1.8065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.261	S2	C1	H4	105.709
S2	C1	H5	111.407	S2	C1	H6	111.407
H4	C1	H5	108.781	H4	C1	H6	108.781
H5	C1	H6	110.576

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: LSDA/6-31G(2df,p)

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	-0.463
2	S	-0.283
3	H	0.188
4	H	0.191
5	H	0.183
6	H	0.183

	x	y	z	Total
	0.823	1.479	0.000	1.692
CHELPG
AIM
ESP

	x	y	z
x	4.177	-0.202	0.000
y	-0.202	5.171	0.000
z	0.000	0.000	3.712

<r²>	40.026
(<r²>)^1/2	6.327

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)