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	hartrees
Energy at 0K	-438.031637
Energy at 298.15K	-438.034303
HF Energy	-438.031637
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3071	3011	4.15
2	A	3050	2991	20.21
3	A	2974	2915	7.35
4	A	1472	1443	18.07
5	A	1375	1348	11.37
6	A	1340	1313	4.90
7	A	865	848	2.46
8	A	697	683	0.73
9	A	589	578	62.77

Atom	x (Å)	y (Å)	z (Å)
C1	1.115	0.000	-0.009
S2	-0.698	0.000	-0.002
H3	1.438	-0.001	1.047
H4	1.521	-0.904	-0.483
H5	1.521	0.904	-0.483

	C1	S2	H3	H4	H5
C1		1.8137	1.1037	1.0985	1.0985
S2	1.8137		2.3795	2.4440	2.4442
H3	1.1037	2.3795		1.7792	1.7792
H4	1.0985	2.4440	1.7792		1.8080
H5	1.0985	2.4442	1.7792	1.8080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	C1	H3	106.920	S2	C1	H4	111.536
S2	C1	H5	111.569	H3	C1	H4	107.951
H3	C1	H5	107.941	H4	C1	H5	110.715

All results from a given calculation for CH₃S (thiomethoxy)

using model chemistry: B97D3/6-31G*

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	-0.605
2	S	0.001
3	H	0.205
4	H	0.199
5	H	0.199

	x	y	z	Total
	1.829	-0.000	0.094	1.831
CHELPG
AIM
ESP

	x	y	z
x	5.023	0.000	0.017
y	0.000	3.002	0.000
z	0.017	0.000	2.886

<r²>	37.506
(<r²>)^1/2	6.124

All results from a given calculation for CH3S (thiomethoxy)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for CH₃S (thiomethoxy)