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	hartrees
Energy at 0K	-435.701566
Energy at 298.15K
HF Energy	-435.701566
Nuclear repulsion energy	47.168045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3050	1.02
2	A	3164	3048	7.61
3	A	3074	2961	2.58
4	A	1530	1473	23.27
5	A	1421	1369	24.52
6	A	1389	1338	2.97
7	A	918	884	3.84
8	A	669	644	0.60
9	A	231i	223i	144.69

Atom	x (Å)	y (Å)	z (Å)
C1	1.153	0.000	-0.007
S2	-0.715	0.000	-0.001
H3	1.466	-0.000	1.045
H4	1.528	-0.902	-0.491
H5	1.529	0.903	-0.490

	C1	S2	H3	H4	H5
C1		1.8676	1.0970	1.0909	1.0909
S2	1.8676		2.4185	2.4672	2.4672
H3	1.0970	2.4185		1.7820	1.7820
H4	1.0909	2.4672	1.7820		1.8052
H5	1.0909	2.4672	1.7820	1.8052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	C1	H3	106.412	S2	C1	H4	110.230
S2	C1	H5	110.232	H3	C1	H4	109.073
H3	C1	H5	109.075	H4	C1	H5	111.666

All results from a given calculation for CH₃S (thiomethoxy)

using model chemistry: HSEh1PBE/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	-0.919
2	S	0.116
3	H	0.271
4	H	0.266
5	H	0.266

	x	y	z	Total
	1.899	-0.000	0.089	1.901
CHELPG
AIM
ESP

	x	y	z
x	4.775	0.000	0.010
y	0.000	2.416	0.000
z	0.010	0.000	2.569

<r²>	38.777
(<r²>)^1/2	6.227

All results from a given calculation for CH3S (thiomethoxy)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for CH₃S (thiomethoxy)