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	hartrees
Energy at 0K	-437.153851
Energy at 298.15K	-437.156605
HF Energy	-437.153851
Nuclear repulsion energy	48.483062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	2948	5.20
2	A	3247	2937	15.40
3	A	3173	2870	19.05
4	A	1598	1446	10.14
5	A	1536	1390	6.78
6	A	1468	1328	6.30
7	A	963	871	0.17
8	A	760	687	0.86
9	A	615	557	19.89

Atom	x (Å)	y (Å)	z (Å)
C1	1.111	0.000	-0.005
S2	-0.693	0.000	-0.002
H3	1.429	-0.003	1.030
H4	1.495	-0.886	-0.489
H5	1.495	0.889	-0.483

	C1	S2	H3	H4	H5
C1		1.8045	1.0830	1.0793	1.0793
S2	1.8045		2.3597	2.4100	2.4100
H3	1.0830	2.3597		1.7575	1.7577
H4	1.0793	2.4100	1.7575		1.7744
H5	1.0793	2.4100	1.7577	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	C1	H3	106.946	S2	C1	H4	110.862
S2	C1	H5	110.864	H3	C1	H4	108.737
H3	C1	H5	108.749	H4	C1	H5	110.568

All results from a given calculation for CH₃S (thiomethoxy)

using model chemistry: HF/daug-cc-pVTZ

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	-1.007
2	S	-0.401
3	H	0.487
4	H	0.460
5	H	0.460

	x	y	z	Total
	1.740	-0.000	0.028	1.740
CHELPG
AIM
ESP

	x	y	z
x	5.974	0.000	0.000
y	0.000	4.618	0.001
z	0.000	0.001	4.209

<r²>	37.411
(<r²>)^1/2	6.116

All results from a given calculation for CH3S (thiomethoxy)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃S (thiomethoxy)