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	hartrees
Energy at 0K	-253.198296
Energy at 298.15K	-253.201815
Nuclear repulsion energy	118.696233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3056	3.46
2	A'	3054	2952	0.23
3	A'	1911	1847	287.91
4	A'	1470	1421	13.97
5	A'	1403	1356	35.58
6	A'	1198	1158	196.59
7	A'	1005	972	45.56
8	A'	834	806	57.68
9	A'	600	580	17.16
10	A'	415	401	0.10
11	A"	3112	3008	1.82
12	A"	1476	1427	7.82
13	A"	1072	1036	9.21
14	A"	573	553	5.14
15	A"	129	125	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.188	0.000
C2	1.054	-0.870	0.000
O3	0.117	1.364	0.000
F4	-1.241	-0.377	0.000
H5	2.038	-0.412	0.000
H6	0.934	-1.505	0.878
H7	0.934	-1.505	-0.878

	C1	C2	O3	F4	H5	H6	H7
C1		1.4937	1.1817	1.3639	2.1244	2.1231	2.1231
C2	1.4937		2.4224	2.3478	1.0852	1.0901	1.0901
O3	1.1817	2.4224		2.2085	2.6155	3.1090	3.1090
F4	1.3639	2.3478	2.2085		3.2793	2.6021	2.6021
H5	2.1244	1.0852	2.6155	3.2793		1.7849	1.7849
H6	2.1231	1.0901	3.1090	2.6021	1.7849		1.7559
H7	2.1231	1.0901	3.1090	2.6021	1.7849	1.7559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.911	C1	C2	H6	109.523
C1	C2	H7	109.523	C2	C1	O3	129.401
C2	C1	F4	110.407	O3	C1	F4	120.192
H5	C2	H6	110.270	H5	C2	H7	110.270
H6	C2	H7	107.300

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

using model chemistry: B3LYP/cc-pVTZ

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	0.335	0.749
2	C	-0.295	-0.473
3	O	-0.223	-0.461
4	F	-0.187	-0.265
5	H	0.123	0.143
6	H	0.123	0.153
7	H	0.123	0.153

	x	y	z	Total
	1.684	-2.379	0.000	2.915
CHELPG
AIM
ESP	1.706	-2.391	0.000	2.937

	x	y	z
x	4.057	-0.067	0.000
y	-0.067	4.720	0.000
z	0.000	0.000	3.122

<r²>	68.090
(<r²>)^1/2	8.252

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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