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	hartrees
Energy at 0K	-438.067437
Energy at 298.15K	-438.070212
Nuclear repulsion energy	48.286721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3019	2.83
2	A	3099	2991	13.37
3	A	3023	2917	4.35
4	A	1470	1419	13.52
5	A	1398	1349	8.02
6	A	1328	1281	4.20
7	A	859	829	1.29
8	A	792	765	24.33
9	A	711	686	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	1.111	0.000	-0.008
S2	-0.695	0.000	-0.002
H3	1.424	-0.001	1.044
H4	1.510	-0.900	-0.481
H5	1.510	0.900	-0.480

	C1	S2	H3	H4	H5
C1		1.8057	1.0975	1.0922	1.0922
S2	1.8057		2.3626	2.4292	2.4293
H3	1.0975	2.3626		1.7724	1.7724
H4	1.0922	2.4292	1.7724		1.8002
H5	1.0922	2.4293	1.7724	1.8002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	C1	H3	106.369	S2	C1	H4	111.535
S2	C1	H5	111.539	H3	C1	H4	108.079
H3	C1	H5	108.083	H4	C1	H5	111.005

All results from a given calculation for CH₃S (thiomethoxy)

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.376
2	S	-0.106
3	H	0.168
4	H	0.157
5	H	0.157

	x	y	z	Total
	1.767	-0.000	0.076	1.768
CHELPG
AIM
ESP

	x	y	z
x	5.224	0.021	0.010
y	0.021	3.506	-0.004
z	0.010	-0.004	3.282

<r²>	37.286
(<r²>)^1/2	6.106

All results from a given calculation for CH3S (thiomethoxy)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃S (thiomethoxy)