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	hartrees
Energy at 0K	-18.107965
Energy at 298.15K	-18.111790
HF Energy	-18.107965
Nuclear repulsion energy	20.939561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3089	19.30
2	A'	3104	2972	36.04
3	A'	2515	2408	67.15
4	A'	1489	1426	11.51
5	A'	1385	1326	2.82
6	A'	1087	1041	30.10
7	A'	784	751	2.51
8	A'	692	663	2.83
9	A"	3222	3085	32.08
10	A"	1485	1422	14.07
11	A"	982	940	12.78
12	A"	235	225	28.62

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	1.193	0.000
S2	-0.050	-0.687	0.000
H3	1.324	-0.874	0.000
H4	-1.101	1.507	0.000
H5	0.435	1.598	0.898
H6	0.435	1.598	-0.898

	C1	S2	H3	H4	H5	H6
C1		1.8801	2.4819	1.0973	1.0979	1.0979
S2	1.8801		1.3866	2.4325	2.5025	2.5025
H3	2.4819	1.3866		3.3983	2.7764	2.7764
H4	1.0973	2.4325	3.3983		1.7817	1.7817
H5	1.0979	2.5025	2.7764	1.7817		1.7967
H6	1.0979	2.5025	2.7764	1.7817	1.7967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.742	S2	C1	H4	106.585
S2	C1	H5	111.638	S2	C1	H6	111.638
H4	C1	H5	108.508	H4	C1	H6	108.508
H5	C1	H6	109.816

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B1B95/CEP-31G

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	-0.601
2	S	-0.021
3	H	0.038
4	H	0.196
5	H	0.194
6	H	0.194

	x	y	z	Total
	1.204	1.716	0.000	2.097
CHELPG
AIM
ESP

	x	y	z
x	3.655	-0.267	0.000
y	-0.267	5.091	0.000
z	0.000	0.000	1.966

<r²>	34.099
(<r²>)^1/2	5.839

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B1B95/CEP-31G

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)