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	hartrees
Energy at 0K	-253.030994
Energy at 298.15K	-253.034444
HF Energy	-253.030994
Nuclear repulsion energy	117.783049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3074	7.43
2	A'	3005	2962	1.05
3	A'	1876	1849	273.12
4	A'	1443	1423	13.96
5	A'	1367	1347	36.31
6	A'	1159	1143	184.17
7	A'	976	963	50.86
8	A'	796	785	69.42
9	A'	582	573	14.91
10	A'	405	399	0.18
11	A"	3071	3027	4.46
12	A"	1447	1426	9.09
13	A"	1042	1027	8.84
14	A"	553	545	4.09
15	A"	128	126	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.193	0.000
C2	1.078	-0.851	0.000
O3	0.091	1.377	0.000
F4	-1.243	-0.413	0.000
H5	2.059	-0.372	0.000
H6	0.968	-1.491	0.882
H7	0.968	-1.491	-0.882

	C1	C2	O3	F4	H5	H6	H7
C1		1.5005	1.1880	1.3829	2.1353	2.1333	2.1333
C2	1.5005		2.4371	2.3627	1.0914	1.0960	1.0960
O3	1.1880	2.4371		2.2323	2.6335	3.1267	3.1267
F4	1.3829	2.3627	2.2323		3.3028	2.6137	2.6137
H5	2.1353	1.0914	2.6335	3.3028		1.7951	1.7951
H6	2.1333	1.0960	3.1267	2.6137	1.7951		1.7649
H7	2.1333	1.0960	3.1267	2.6137	1.7951	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.918	C1	C2	H6	109.602
C1	C2	H7	109.602	C2	C1	O3	129.039
C2	C1	F4	110.422	O3	C1	F4	120.539
H5	C2	H6	110.219	H5	C2	H7	110.219
H6	C2	H7	107.238

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

using model chemistry: B97D3/6-311G**

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	0.351
2	C	-0.326
3	O	-0.255
4	F	-0.214
5	H	0.145
6	H	0.149
7	H	0.149

	x	y	z	Total
	1.731	-2.211	0.000	2.808
CHELPG
AIM
ESP

	x	y	z
x	3.808	-0.038	0.000
y	-0.038	4.534	0.000
z	0.000	0.000	2.831

<r²>	68.727
(<r²>)^1/2	8.290

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

using model chemistry: B97D3/6-311G**

States and conformations

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