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	hartrees
Energy at 0K	-438.010200
Energy at 298.15K	-438.012799
HF Energy	-438.010200
Nuclear repulsion energy	47.723646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3041	3016	2.66
2	A	3021	2997	20.07
3	A	2952	2928	4.10
4	A	1462	1451	17.91
5	A	1354	1343	11.31
6	A	1325	1315	4.96
7	A	852	846	2.58
8	A	679	673	0.82
9	A	512	508	69.97

Atom	x (Å)	y (Å)	z (Å)
C1	1.124	-0.000	-0.008
S2	-0.703	0.000	-0.002
H3	1.451	0.004	1.048
H4	1.529	-0.907	-0.483
H5	1.529	0.904	-0.489

	C1	S2	H3	H4	H5
C1		1.8274	1.1056	1.1011	1.1011
S2	1.8274		2.3962	2.4568	2.4574
H3	1.1056	2.3962		1.7833	1.7831
H4	1.1011	2.4568	1.7833		1.8112
H5	1.1011	2.4574	1.7831	1.8112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	C1	H3	106.983	S2	C1	H4	111.642
S2	C1	H5	111.682	H3	C1	H4	107.832
H3	C1	H5	107.815	H4	C1	H5	110.665

All results from a given calculation for CH₃S (thiomethoxy)

using model chemistry: BLYP/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	-0.550
2	S	-0.004
3	H	0.189
4	H	0.182
5	H	0.182

	x	y	z	Total
	1.812	-0.000	0.097	1.815
CHELPG
AIM
ESP

	x	y	z
x	5.098	0.000	0.020
y	0.000	3.023	0.000
z	0.020	0.000	2.871

<r²>	37.961
(<r²>)^1/2	6.161

All results from a given calculation for CH3S (thiomethoxy)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for CH₃S (thiomethoxy)