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	hartrees
Energy at 0K	-438.059724
Energy at 298.15K	-438.062546
Nuclear repulsion energy	48.123596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3019	6.37
2	A	3112	2988	16.72
3	A	3037	2916	5.59
4	A	1503	1443	16.25
5	A	1458	1400	8.49
6	A	1372	1317	4.90
7	A	937	900	16.01
8	A	887	851	2.25
9	A	714	686	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	1.115	0.000	-0.008
S2	-0.698	0.000	-0.002
H3	1.438	-0.000	1.042
H4	1.516	-0.899	-0.484
H5	1.516	0.900	-0.483

	C1	S2	H3	H4	H5
C1		1.8125	1.0989	1.0937	1.0937
S2	1.8125		2.3771	2.4377	2.4377
H3	1.0989	2.3771		1.7728	1.7729
H4	1.0937	2.4377	1.7728		1.7989
H5	1.0937	2.4377	1.7729	1.7989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	C1	H3	106.901	S2	C1	H4	111.628
S2	C1	H5	111.630	H3	C1	H4	107.909
H3	C1	H5	107.911	H4	C1	H5	110.647

All results from a given calculation for CH₃S (thiomethoxy)

using model chemistry: B3LYP/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	CHELPG	AIM	ESP
1	C	-0.599	0.047	-0.140	-0.085
2	S	0.009	-0.175	-0.036	-0.158
3	H	0.201	0.063	0.068	0.100
4	H	0.195	0.032	0.054	0.072
5	H	0.195	0.032	0.054	0.072

	x	y	z	Total
	1.793	-0.000	0.087	1.795
CHELPG	1.750	-0.000	0.167	1.758
AIM	0.460	0.000	-0.002	0.460
ESP	1.809	-0.000	0.173	1.817

	x	y	z
x	4.883	0.004	0.011
y	0.004	2.884	-0.001
z	0.011	-0.001	2.840

<r²>	37.528
(<r²>)^1/2	6.126

All results from a given calculation for CH3S (thiomethoxy)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for CH₃S (thiomethoxy)