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	hartrees
Energy at 0K	-253.067686
Energy at 298.15K	-253.071212
Nuclear repulsion energy	118.785529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3064	5.14
2	A'	3067	2953	0.55
3	A'	1943	1870	300.92
4	A'	1482	1427	16.36
5	A'	1410	1357	52.37
6	A'	1213	1168	210.45
7	A'	1011	973	38.20
8	A'	847	815	57.84
9	A'	605	583	18.45
10	A'	413	397	0.10
11	A"	3134	3017	3.03
12	A"	1485	1430	11.16
13	A"	1074	1034	11.95
14	A"	574	552	5.06
15	A"	136	131	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.189	0.000
C2	1.047	-0.875	0.000
O3	0.125	1.363	0.000
F4	-1.241	-0.371	0.000
H5	2.038	-0.426	0.000
H6	0.925	-1.513	0.879
H7	0.925	-1.513	-0.879

	C1	C2	O3	F4	H5	H6	H7
C1		1.4922	1.1809	1.3609	2.1285	2.1267	2.1267
C2	1.4922		2.4203	2.3423	1.0880	1.0927	1.0927
O3	1.1809	2.4203		2.2068	2.6193	3.1118	3.1118
F4	1.3609	2.3423	2.2068		3.2790	2.6012	2.6012
H5	2.1285	1.0880	2.6193	3.2790		1.7866	1.7866
H6	2.1267	1.0927	3.1118	2.6012	1.7866		1.7573
H7	2.1267	1.0927	3.1118	2.6012	1.7866	1.7573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.183	C1	C2	H6	109.752
C1	C2	H7	109.752	C2	C1	O3	129.392
C2	C1	F4	110.275	O3	C1	F4	120.334
H5	C2	H6	110.028	H5	C2	H7	110.028
H6	C2	H7	107.046

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

using model chemistry: B3PW91/6-311G*

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	0.448
2	C	-0.742
3	O	-0.278
4	F	-0.215
5	H	0.261
6	H	0.263
7	H	0.263

	x	y	z	Total
	1.649	-2.356	0.000	2.876
CHELPG
AIM
ESP

<r²>	67.886
(<r²>)^1/2	8.239

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

using model chemistry: B3PW91/6-311G*

States and conformations

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