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	hartrees
Energy at 0K	-437.849399
Energy at 298.15K	-437.852102
HF Energy	-437.849399
Nuclear repulsion energy	48.455537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3009	0.98
2	A	3143	2987	12.78
3	A	3060	2908	5.28
4	A	1500	1425	17.52
5	A	1408	1338	13.47
6	A	1374	1306	4.68
7	A	892	848	2.92
8	A	748	711	1.03
9	A	595	565	67.39

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	1.509	-0.899	-0.481
H5	1.510	0.899	-0.480

	C1	S2	H3	H4	H5
C1		1.7952	1.0987	1.0935	1.0935
S2	1.7952		2.3607	2.4253	2.4254
H3	1.0987	2.3607		1.7700	1.7700
H4	1.0935	2.4253	1.7700		1.7980
H5	1.0935	2.4254	1.7700	1.7980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	C1	H3	106.845	S2	C1	H4	111.887
S2	C1	H5	111.890	H3	C1	H4	107.682
H3	C1	H5	107.685	H4	C1	H5	110.597

All results from a given calculation for CH₃S (thiomethoxy)

using model chemistry: PBE1PBE/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	-0.696
2	S	0.025
3	H	0.228
4	H	0.221
5	H	0.221

	x	y	z	Total
	1.825	-0.000	0.097	1.828
CHELPG
AIM
ESP

	x	y	z
x	4.818	0.000	0.010
y	0.000	2.966	0.000
z	0.010	0.000	2.840

<r²>	37.141
(<r²>)^1/2	6.094

All results from a given calculation for CH3S (thiomethoxy)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for CH₃S (thiomethoxy)