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	hartrees
Energy at 0K	-438.651959
Energy at 298.15K	-438.655777
HF Energy	-438.651959
Nuclear repulsion energy	56.110150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3190	3.22
2	A'	3076	3076	22.39
3	A'	2741	2741	6.04
4	A'	1457	1457	7.82
5	A'	1334	1334	6.52
6	A'	1089	1089	13.39
7	A'	799	799	0.38
8	A'	737	737	2.37
9	A"	3174	3174	5.46
10	A"	1454	1454	5.47
11	A"	955	955	6.51
12	A"	205	205	16.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.155	0.000
S2	-0.048	-0.667	0.000
H3	1.294	-0.820	0.000
H4	-1.103	1.458	0.000
H5	0.433	1.554	0.901
H6	0.433	1.554	-0.901

	C1	S2	H3	H4	H5	H6
C1		1.8215	2.3878	1.0973	1.0965	1.0965
S2	1.8215		1.3510	2.3720	2.4443	2.4443
H3	2.3878	1.3510		3.3067	2.6813	2.6813
H4	1.0973	2.3720	3.3067		1.7829	1.7829
H5	1.0965	2.4443	2.6813	1.7829		1.8020
H6	1.0965	2.4443	2.6813	1.7829	1.8020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.516	S2	C1	H4	106.037
S2	C1	H5	111.347	S2	C1	H6	111.347
H4	C1	H5	108.721	H4	C1	H6	108.721
H5	C1	H6	110.504

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: M06-2X/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	-0.204
2	S	-0.119
3	H	0.081
4	H	0.084
5	H	0.079
6	H	0.079

	x	y	z	Total
	0.812	1.314	0.000	1.544
CHELPG
AIM
ESP

	x	y	z
x	4.026	-0.289	0.000
y	-0.289	5.134	0.000
z	0.000	0.000	2.930

<r²>	40.458
(<r²>)^1/2	6.361

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: M06-2X/cc-pCVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)