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	hartrees
Energy at 0K	-435.924025
Energy at 298.15K
HF Energy	-435.924025
Nuclear repulsion energy	48.217184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	2956	4.73
2	A	3098	2934	3.51
3	A	3049	2888	5.14
4	A	1537	1456	18.83
5	A	1429	1354	24.24
6	A	1418	1344	3.92
7	A	921	873	4.69
8	A	736	697	0.88
9	A	444i	421i	200.75

Atom	x (Å)	y (Å)	z (Å)
C1	1.113	0.000	-0.007
S2	-0.696	0.000	-0.002
H3	1.441	-0.000	1.041
H4	1.509	-0.897	-0.486
H5	1.509	0.897	-0.486

	C1	S2	H3	H4	H5
C1		1.8088	1.0982	1.0917	1.0917
S2	1.8088		2.3774	2.4295	2.4296
H3	1.0982	2.3774		1.7725	1.7725
H4	1.0917	2.4295	1.7725		1.7949
H5	1.0917	2.4296	1.7725	1.7949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	C1	H3	107.195	S2	C1	H4	111.367
S2	C1	H5	111.373	H3	C1	H4	108.076
H3	C1	H5	108.077	H4	C1	H5	110.581

All results from a given calculation for CH₃S (thiomethoxy)

using model chemistry: M06-2X/3-21G*

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	-0.782
2	S	0.059
3	H	0.245
4	H	0.239
5	H	0.239

	x	y	z	Total
	1.704	-0.000	0.097	1.707
CHELPG
AIM
ESP

	x	y	z
x	4.613	0.000	0.008
y	0.000	2.844	0.000
z	0.008	0.000	2.686

<r²>	37.499
(<r²>)^1/2	6.124

All results from a given calculation for CH3S (thiomethoxy)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for CH₃S (thiomethoxy)