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	hartrees
Energy at 0K	-437.869308
Energy at 298.15K	-437.871912
Nuclear repulsion energy	48.438362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3008	0.78
2	A	3142	2988	13.56
3	A	3059	2909	5.45
4	A	1500	1427	17.42
5	A	1401	1332	13.51
6	A	1374	1307	4.68
7	A	891	848	2.83
8	A	746	709	0.99
9	A	459	437	83.20

Atom	x (Å)	y (Å)	z (Å)
C1	1.104	0.000	-0.008
S2	-0.692	0.000	-0.002
H3	1.426	-0.000	1.042
H4	1.510	-0.899	-0.481
H5	1.510	0.899	-0.480

	C1	S2	H3	H4	H5
C1		1.7962	1.0985	1.0933	1.0933
S2	1.7962		2.3615	2.4260	2.4260
H3	1.0985	2.3615		1.7698	1.7699
H4	1.0933	2.4260	1.7698		1.7977
H5	1.0933	2.4260	1.7699	1.7977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	C1	H3	106.841	S2	C1	H4	111.877
S2	C1	H5	111.880	H3	C1	H4	107.696
H3	C1	H5	107.699	H4	C1	H5	110.596

All results from a given calculation for CH₃S (thiomethoxy)

using model chemistry: HSEh1PBE/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	-0.687
2	S	0.024
3	H	0.225
4	H	0.219
5	H	0.219

	x	y	z	Total
	1.821	-0.000	0.096	1.823
CHELPG
AIM
ESP

	x	y	z
x	4.826	0.000	0.009
y	0.000	2.988	0.000
z	0.009	0.000	2.840

<r²>	37.160
(<r²>)^1/2	6.096

All results from a given calculation for CH3S (thiomethoxy)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for CH₃S (thiomethoxy)