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	hartrees
Energy at 0K	-438.038439
Energy at 298.15K	-438.041094
HF Energy	-438.038439
Nuclear repulsion energy	48.065333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	3014	2.26
2	A	3047	2994	19.73
3	A	2968	2917	8.94
4	A	1447	1422	18.74
5	A	1342	1319	11.63
6	A	1317	1295	5.54
7	A	851	837	1.65
8	A	693	681	0.76
9	A	575	565	62.73

Atom	x (Å)	y (Å)	z (Å)
C1	1.115	0.000	-0.009
S2	-0.698	0.000	-0.002
H3	1.436	-0.001	1.046
H4	1.520	-0.904	-0.482
H5	1.520	0.904	-0.481

	C1	S2	H3	H4	H5
C1		1.8131	1.1029	1.0975	1.0975
S2	1.8131		2.3772	2.4426	2.4428
H3	1.1029	2.3772		1.7773	1.7773
H4	1.0975	2.4426	1.7773		1.8079
H5	1.0975	2.4428	1.7773	1.8079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	C1	H3	106.867	S2	C1	H4	111.516
S2	C1	H5	111.548	H3	C1	H4	107.942
H3	C1	H5	107.933	H4	C1	H5	110.821

All results from a given calculation for CH₃S (thiomethoxy)

using model chemistry: B97D3/6-31+G**

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	-0.562
2	S	-0.028
3	H	0.198
4	H	0.196
5	H	0.196

	x	y	z	Total
	1.859	-0.000	0.088	1.861
CHELPG
AIM
ESP

	x	y	z
x	5.652	0.001	0.025
y	0.001	3.914	0.000
z	0.025	0.000	3.240

<r²>	37.763
(<r²>)^1/2	6.145

All results from a given calculation for CH3S (thiomethoxy)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for CH₃S (thiomethoxy)