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	hartrees
Energy at 0K	-53.211177
Energy at 298.15K	-53.214571
Nuclear repulsion energy	63.748077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3095	13.73
2	A'	3073	2976	1.12
3	A'	1791	1734	242.18
4	A'	1483	1436	23.71
5	A'	1425	1380	37.91
6	A'	1180	1143	171.30
7	A'	997	965	45.90
8	A'	770	746	81.46
9	A'	547	530	20.33
10	A'	387	374	0.76
11	A"	3154	3055	9.82
12	A"	1482	1435	17.74
13	A"	1079	1045	13.19
14	A"	530	513	5.74
15	A"	135	131	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.222	0.000
C2	1.147	-0.778	0.000
O3	-0.003	1.444	0.000
F4	-1.259	-0.479	0.000
H5	2.105	-0.240	0.000
H6	1.069	-1.423	0.890
H7	1.069	-1.423	-0.890

	C1	C2	O3	F4	H5	H6	H7
C1		1.5210	1.2227	1.4408	2.1546	2.1540	2.1540
C2	1.5210		2.5018	2.4238	1.0986	1.1022	1.1022
O3	1.2227	2.5018		2.2973	2.6978	3.1879	3.1879
F4	1.4408	2.4238	2.2973		3.3718	2.6648	2.6648
H5	2.1546	1.0986	2.6978	3.3718		1.8068	1.8068
H6	2.1540	1.1022	3.1879	2.6648	1.8068		1.7805
H7	2.1540	1.1022	3.1879	2.6648	1.8068	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.614	C1	C2	H6	109.358
C1	C2	H7	109.358	C2	C1	O3	131.215
C2	C1	F4	109.813	O3	C1	F4	118.973
H5	C2	H6	110.367	H5	C2	H7	110.367
H6	C2	H7	107.744

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	0.002
2	C	-0.332
3	O	-0.028
4	F	-0.196
5	H	0.183
6	H	0.185
7	H	0.185

	x	y	z	Total
	2.741	-2.437	0.000	3.667
CHELPG
AIM
ESP

	x	y	z
x	3.543	-0.001	0.000
y	-0.001	4.429	0.000
z	0.000	0.000	2.503

<r²>	60.212
(<r²>)^1/2	7.760

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)