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	hartrees
Energy at 0K	-251.570106
Energy at 298.15K	-251.573551
HF Energy	-251.570106
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3085	5.42
2	A'	3022	2970	0.32
3	A'	1812	1781	164.56
4	A'	1501	1476	18.46
5	A'	1417	1393	38.24
6	A'	1187	1167	154.02
7	A'	994	977	51.33
8	A'	802	789	16.89
9	A'	565	556	14.22
10	A'	382	376	0.25
11	A"	3080	3028	2.51
12	A"	1512	1487	11.98
13	A"	1082	1063	11.94
14	A"	560	551	2.08
15	A"	134	132	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.195	0.000
C2	1.111	-0.824	0.000
O3	0.046	1.407	0.000
F4	-1.238	-0.470	0.000
H5	2.080	-0.318	0.000
H6	1.015	-1.468	0.886
H7	1.015	-1.468	-0.886

	C1	C2	O3	F4	H5	H6	H7
C1		1.5077	1.2129	1.4056	2.1421	2.1406	2.1406
C2	1.5077		2.4727	2.3751	1.0933	1.0993	1.0993
O3	1.2129	2.4727		2.2747	2.6670	3.1611	3.1611
F4	1.4056	2.3751	2.2747		3.3211	2.6184	2.6184
H5	2.1421	1.0933	2.6670	3.3211		1.8003	1.8003
H6	2.1406	1.0993	3.1611	2.6184	1.8003		1.7720
H7	2.1406	1.0993	3.1611	2.6184	1.8003	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.747	C1	C2	H6	109.746
C1	C2	H7	109.746	C2	C1	O3	129.163
C2	C1	F4	109.720	O3	C1	F4	121.117
H5	C2	H6	110.176	H5	C2	H7	110.176
H6	C2	H7	107.214

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

using model chemistry: B97D3/3-21G

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	0.617
2	C	-0.685
3	O	-0.422
4	F	-0.259
5	H	0.242
6	H	0.253
7	H	0.253

	x	y	z	Total
	1.747	-2.170	0.000	2.786
CHELPG
AIM
ESP

	x	y	z
x	3.220	0.016	0.000
y	0.016	3.966	0.000
z	0.000	0.000	2.256

<r²>	69.869
(<r²>)^1/2	8.359

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

using model chemistry: B97D3/3-21G

States and conformations

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