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	hartrees
Energy at 0K	-250.458226
Energy at 298.15K	-250.461716
Nuclear repulsion energy	117.693611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3087	0.51
2	A'	3012	2962	0.96
3	A'	1873	1842	174.99
4	A'	1462	1438	20.02
5	A'	1387	1364	72.11
6	A'	1232	1212	179.65
7	A'	999	983	16.94
8	A'	860	846	14.12
9	A'	586	577	15.65
10	A'	384	378	0.31
11	A"	3077	3026	0.07
12	A"	1473	1449	18.12
13	A"	1065	1048	17.07
14	A"	571	562	0.68
15	A"	138	136	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.188	0.000
C2	1.082	-0.825	0.000
O3	0.062	1.392	0.000
F4	-1.223	-0.448	0.000
H5	2.063	-0.334	0.000
H6	0.982	-1.476	0.886
H7	0.982	-1.476	-0.886

	C1	C2	O3	F4	H5	H6	H7
C1		1.4821	1.2056	1.3790	2.1283	2.1259	2.1259
C2	1.4821		2.4407	2.3356	1.0975	1.1040	1.1040
O3	1.2056	2.4407		2.2446	2.6434	3.1399	3.1399
F4	1.3790	2.3356	2.2446		3.2886	2.5898	2.5898
H5	2.1283	1.0975	2.6434	3.2886		1.8046	1.8046
H6	2.1259	1.1040	3.1399	2.5898	1.8046		1.7728
H7	2.1259	1.1040	3.1399	2.5898	1.8046	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.304	C1	C2	H6	109.718
C1	C2	H7	109.718	C2	C1	O3	130.204
C2	C1	F4	109.384	O3	C1	F4	120.412
H5	C2	H6	110.114	H5	C2	H7	110.114
H6	C2	H7	106.808

All results from a given calculation for CH₃COF (Acetyl fluoride)

using model chemistry: LSDA/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	0.545
2	C	-0.746
3	O	-0.379
4	F	-0.224
5	H	0.259
6	H	0.272
7	H	0.272

	x	y	z	Total
	1.606	-2.261	0.000	2.773
CHELPG
AIM
ESP

	x	y	z
x	3.160	0.021	0.000
y	0.021	3.935	0.000
z	0.000	0.000	2.264

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH3COF (Acetyl fluoride)

using model chemistry: LSDA/3-21G

States and conformations

All results from a given calculation for CH₃COF (Acetyl fluoride)