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	hartrees
Energy at 0K	-53.284944
Energy at 298.15K	-53.288384
Nuclear repulsion energy	64.920033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3078	11.37
2	A'	3075	2970	1.72
3	A'	1910	1844	309.88
4	A'	1469	1419	14.25
5	A'	1402	1354	40.72
6	A'	1201	1160	216.30
7	A'	1000	965	34.43
8	A'	830	802	53.17
9	A'	582	562	18.64
10	A'	397	384	0.15
11	A"	3143	3035	8.93
12	A"	1473	1422	10.95
13	A"	1060	1024	10.11
14	A"	552	533	4.57
15	A"	127	123	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.216	0.000
C2	1.036	-0.899	0.000
O3	0.155	1.409	0.000
F4	-1.271	-0.314	0.000
H5	2.044	-0.462	0.000
H6	0.888	-1.531	0.891
H7	0.888	-1.531	-0.891

	C1	C2	O3	F4	H5	H6	H7
C1		1.5221	1.2024	1.3771	2.1535	2.1535	2.1535
C2	1.5221		2.4698	2.3801	1.0987	1.1027	1.1027
O3	1.2024	2.4698		2.2363	2.6580	3.1584	3.1584
F4	1.3771	2.3801	2.2363		3.3183	2.6343	2.6343
H5	2.1535	1.0987	2.6580	3.3183		1.8095	1.8095
H6	2.1535	1.1027	3.1584	2.6343	1.8095		1.7820
H7	2.1535	1.1027	3.1584	2.6343	1.8095	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.450	C1	C2	H6	109.217
C1	C2	H7	109.217	C2	C1	O3	129.680
C2	C1	F4	110.259	O3	C1	F4	120.061
H5	C2	H6	110.562	H5	C2	H7	110.562
H6	C2	H7	107.796

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

using model chemistry: B3LYP/CEP-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	0.007
2	C	-0.358
3	O	-0.050
4	F	-0.140
5	H	0.185
6	H	0.178
7	H	0.178

	x	y	z	Total
	1.758	-2.575	0.000	3.118
CHELPG
AIM
ESP

	x	y	z
x	3.618	-0.018	0.000
y	-0.018	4.412	0.000
z	0.000	0.000	2.734

<r²>	58.303
(<r²>)^1/2	7.636

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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