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	hartrees
Energy at 0K	-53.219918
Energy at 298.15K	-53.223347
Nuclear repulsion energy	63.952932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3075	7.15
2	A'	3027	2950	0.65
3	A'	1787	1742	250.17
4	A'	1492	1454	24.08
5	A'	1433	1396	37.06
6	A'	1178	1148	162.53
7	A'	994	969	55.95
8	A'	765	746	82.81
9	A'	547	533	20.08
10	A'	390	380	0.76
11	A"	3111	3032	4.95
12	A"	1490	1452	15.41
13	A"	1083	1055	10.33
14	A"	531	518	6.81
15	A"	137	133	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.219	0.000
C2	1.145	-0.768	0.000
O3	-0.005	1.439	0.000
F4	-1.256	-0.484	0.000
H5	2.095	-0.230	0.000
H6	1.073	-1.411	0.884
H7	1.073	-1.411	-0.884

	C1	C2	O3	F4	H5	H6	H7
C1		1.5114	1.2199	1.4397	2.1423	2.1429	2.1429
C2	1.5114		2.4882	2.4172	1.0913	1.0958	1.0958
O3	1.2199	2.4882		2.2950	2.6822	3.1731	3.1731
F4	1.4397	2.4172	2.2950		3.3601	2.6579	2.6579
H5	2.1423	1.0913	2.6822	3.3601		1.7943	1.7943
H6	2.1429	1.0958	3.1731	2.6579	1.7943		1.7677
H7	2.1429	1.0958	3.1731	2.6579	1.7943	1.7677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.738	C1	C2	H6	109.520
C1	C2	H7	109.520	C2	C1	O3	130.986
C2	C1	F4	109.960	O3	C1	F4	119.054
H5	C2	H6	110.249	H5	C2	H7	110.249
H6	C2	H7	107.530

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

using model chemistry: B3LYP/CEP-121G

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	0.246
2	C	-0.549
3	O	-0.079
4	F	-0.220
5	H	0.195
6	H	0.204
7	H	0.204

	x	y	z	Total
	2.677	-2.325	0.000	3.545
CHELPG
AIM
ESP

	x	y	z
x	3.786	0.046	0.000
y	0.046	4.680	0.000
z	0.000	0.000	2.793

<r²>	59.969
(<r²>)^1/2	7.744

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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