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	hartrees
Energy at 0K	-253.092219
Energy at 298.15K	-253.095727
Nuclear repulsion energy	118.265660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3054	4.43
2	A'	3073	2944	0.58
3	A'	1933	1852	259.87
4	A'	1498	1435	12.89
5	A'	1428	1368	37.84
6	A'	1236	1184	202.07
7	A'	1021	978	35.88
8	A'	853	817	36.13
9	A'	597	572	18.40
10	A'	410	392	0.08
11	A"	3136	3004	2.74
12	A"	1503	1440	8.74
13	A"	1083	1037	9.82
14	A"	567	543	5.41
15	A"	136	130	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.187	0.000
C2	1.032	-0.902	0.000
O3	0.157	1.367	0.000
F4	-1.253	-0.345	0.000
H5	2.032	-0.467	0.000
H6	0.898	-1.537	0.882
H7	0.898	-1.537	-0.882

	C1	C2	O3	F4	H5	H6	H7
C1		1.5007	1.1906	1.3615	2.1346	2.1346	2.1346
C2	1.5007		2.4323	2.3524	1.0901	1.0950	1.0950
O3	1.1906	2.4323		2.2184	2.6229	3.1244	3.1244
F4	1.3615	2.3524	2.2184		3.2873	2.6125	2.6125
H5	2.1346	1.0901	2.6229	3.2873		1.7914	1.7914
H6	2.1346	1.0950	3.1244	2.6125	1.7914		1.7637
H7	2.1346	1.0950	3.1244	2.6125	1.7914	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.942	C1	C2	H6	109.658
C1	C2	H7	109.658	C2	C1	O3	128.954
C2	C1	F4	110.454	O3	C1	F4	120.592
H5	C2	H6	110.132	H5	C2	H7	110.132
H6	C2	H7	107.279

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

using model chemistry: B3LYPultrafine/6-31G*

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	0.595
2	C	-0.539
3	O	-0.382
4	F	-0.259
5	H	0.193
6	H	0.196
7	H	0.196

	x	y	z	Total
	1.409	-2.414	0.000	2.795
CHELPG
AIM
ESP

	x	y	z
x	3.447	0.041	0.000
y	0.041	4.225	0.000
z	0.000	0.000	2.640

<r²>	68.183
(<r²>)^1/2	8.257

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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