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	hartrees
Energy at 0K	-438.095023
Energy at 298.15K	-438.097838
Nuclear repulsion energy	48.220822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3122	3016	8.28
2	A	3088	2984	21.28
3	A	3018	2916	8.28
4	A	1489	1439	17.75
5	A	1436	1388	8.62
6	A	1363	1317	5.80
7	A	908	877	26.55
8	A	884	854	4.01
9	A	706	683	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	1.113	0.000	-0.008
S2	-0.696	0.000	-0.002
H3	1.434	-0.000	1.040
H4	1.514	-0.898	-0.480
H5	1.514	0.898	-0.480

	C1	S2	H3	H4	H5
C1		1.8093	1.0962	1.0905	1.0905
S2	1.8093		2.3712	2.4331	2.4332
H3	1.0962	2.3712		1.7670	1.7670
H4	1.0905	2.4331	1.7670		1.7955
H5	1.0905	2.4332	1.7670	1.7955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	C1	H3	106.815	S2	C1	H4	111.673
S2	C1	H5	111.673	H3	C1	H4	107.812
H3	C1	H5	107.813	H4	C1	H5	110.818

All results from a given calculation for CH₃S (thiomethoxy)

using model chemistry: B3LYP/6-311G*

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	ESP
1	C	-0.783	-0.050
2	S	0.027	-0.164
3	H	0.255	0.091
4	H	0.251	0.061
5	H	0.251	0.061

	x	y	z	Total
	1.804	0.000	0.083	1.806
CHELPG
AIM
ESP	1.800	0.000	0.175	1.808

	x	y	z
x	5.339	-0.003	0.022
y	-0.003	2.812	0.003
z	0.022	0.003	2.876

<r²>	37.813
(<r²>)^1/2	6.149

All results from a given calculation for CH3S (thiomethoxy)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for CH₃S (thiomethoxy)