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	hartrees
Energy at 0K	-436.443887
Energy at 298.15K
HF Energy	-436.443887
Nuclear repulsion energy	54.901847

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'	3226	3093	1.53	54.56	0.75	0.86
2	A'	3131	3001	13.02	96.35	0.01	0.01
3	A'	2472	2370	24.21	143.71	0.38	0.55
4	A'	1549	1485	12.46	18.88	0.75	0.86
5	A'	1411	1353	4.28	0.79	0.71	0.83
6	A'	1106	1060	23.96	23.43	0.73	0.84
7	A'	784	751	3.36	14.03	0.68	0.81
8	A'	675	647	5.46	23.44	0.31	0.47
9	A"	3228	3095	4.34	55.74	0.75	0.86
10	A"	1549	1485	12.02	22.38	0.75	0.86
11	A"	994	953	8.11	11.19	0.75	0.86
12	A"	184i	176i	26.81	14.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	1.201	0.000
S2	-0.049	-0.688	0.000
H3	1.309	-0.842	0.000
H4	-1.099	1.492	0.000
H5	0.439	1.573	0.899
H6	0.439	1.573	-0.899

	C1	S2	H3	H4	H5	H6
C1		1.8884	2.4530	1.0888	1.0883	1.0883
S2	1.8884		1.3670	2.4188	2.4810	2.4810
H3	2.4530	1.3670		3.3529	2.7195	2.7195
H4	1.0888	2.4188	3.3529		1.7825	1.7825
H5	1.0883	2.4810	2.7195	1.7825		1.7976
H6	1.0883	2.4810	2.7195	1.7825	1.7976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.479	S2	C1	H4	105.502
S2	C1	H5	109.990	S2	C1	H6	109.990
H4	C1	H5	109.920	H4	C1	H6	109.920
H5	C1	H6	111.356

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: M06-2X/3-21G

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	-0.821
2	S	0.012
3	H	0.082
4	H	0.249
5	H	0.239
6	H	0.239

	x	y	z	Total
	1.163	1.660	0.000	2.027
CHELPG
AIM
ESP

	x	y	z
x	3.754	-0.331	0.000
y	-0.331	4.771	0.000
z	0.000	0.000	2.382

<r²>	42.170
(<r²>)^1/2	6.494

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: M06-2X/3-21G

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)