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	hartrees
Energy at 0K	-253.114018
Energy at 298.15K	-253.117497
Nuclear repulsion energy	117.995695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3068	2.68
2	A'	3066	2956	0.26
3	A'	1913	1845	316.38
4	A'	1473	1420	15.49
5	A'	1407	1357	36.48
6	A'	1191	1148	214.13
7	A'	1004	968	45.20
8	A'	823	794	74.49
9	A'	589	568	18.27
10	A'	411	396	0.20
11	A"	3133	3021	1.06
12	A"	1479	1426	10.41
13	A"	1068	1030	9.40
14	A"	565	544	6.44
15	A"	126	122	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.188	0.000
C2	1.077	-0.853	0.000
O3	0.090	1.374	0.000
F4	-1.242	-0.405	0.000
H5	2.054	-0.372	0.000
H6	0.969	-1.492	0.882
H7	0.969	-1.492	-0.882

	C1	C2	O3	F4	H5	H6	H7
C1		1.4973	1.1903	1.3757	2.1289	2.1297	2.1297
C2	1.4973		2.4359	2.3610	1.0895	1.0942	1.0942
O3	1.1903	2.4359		2.2227	2.6278	3.1246	3.1246
F4	1.3757	2.3610	2.2227		3.2958	2.6160	2.6160
H5	2.1289	1.0895	2.6278	3.2958		1.7916	1.7916
H6	2.1297	1.0942	3.1246	2.6160	1.7916		1.7638
H7	2.1297	1.0942	3.1246	2.6160	1.7916	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.769	C1	C2	H6	109.555
C1	C2	H7	109.555	C2	C1	O3	129.669
C2	C1	F4	110.458	O3	C1	F4	119.873
H5	C2	H6	110.256	H5	C2	H7	110.256
H6	C2	H7	107.413

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	C	0.536	0.816
2	C	-0.449	-0.515
3	O	-0.384	-0.489
4	F	-0.278	-0.298
5	H	0.189	0.152
6	H	0.192	0.167
7	H	0.192	0.167

	x	y	z	Total
	1.973	-2.471	0.000	3.162
CHELPG
AIM
ESP	1.962	-2.472	0.000	3.156

	x	y	z
x	4.162	-0.000	0.000
y	-0.000	4.976	0.000
z	0.000	0.000	3.146

<r²>	68.928
(<r²>)^1/2	8.302

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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