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	hartrees
Energy at 0K	-18.162374
Energy at 298.15K	-18.166154
HF Energy	-18.162374
Nuclear repulsion energy	20.808278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3194	3093	24.43	72.02	0.75	0.86
2	A'	3072	2975	40.75	163.42	0.01	0.02
3	A'	2484	2405	70.37	180.97	0.39	0.56
4	A'	1486	1439	10.32	19.34	0.73	0.85
5	A'	1371	1327	6.46	0.89	0.47	0.64
6	A'	1080	1046	27.89	25.48	0.74	0.85
7	A'	774	749	2.09	9.33	0.63	0.77
8	A'	655	635	5.01	33.23	0.30	0.46
9	A"	3184	3084	39.09	72.10	0.75	0.86
10	A"	1483	1436	12.32	21.16	0.75	0.86
11	A"	973	942	12.54	15.67	0.75	0.86
12	A"	222	215	26.80	18.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	1.214	0.000
S2	-0.050	-0.695	0.000
H3	1.331	-0.857	0.000
H4	-1.109	1.508	0.000
H5	0.442	1.596	0.905
H6	0.442	1.596	-0.905

	C1	S2	H3	H4	H5	H6
C1		1.9094	2.4890	1.0988	1.0992	1.0992
S2	1.9094		1.3907	2.4448	2.5128	2.5128
H3	2.4890	1.3907		3.3979	2.7618	2.7618
H4	1.0988	2.4448	3.3979		1.7980	1.7980
H5	1.0992	2.5128	2.7618	1.7980		1.8108
H6	1.0992	2.5128	2.7618	1.7980	1.8108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.655	S2	C1	H4	105.536
S2	C1	H5	110.357	S2	C1	H6	110.357
H4	C1	H5	109.770	H4	C1	H6	109.770
H5	C1	H6	110.914

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3LYP/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	-0.592
2	S	-0.033
3	H	0.038
4	H	0.197
5	H	0.195
6	H	0.195

	x	y	z	Total
	1.179	1.768	0.000	2.125
CHELPG
AIM
ESP

	x	y	z
x	3.688	-0.269	0.000
y	-0.269	5.346	0.000
z	0.000	0.000	1.992

<r²>	34.468
(<r²>)^1/2	5.871

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)