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	hartrees
Energy at 0K	-253.015916
Energy at 298.15K	-253.019405
Nuclear repulsion energy	118.348701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3074	1.96
2	A'	3077	2954	0.11
3	A'	1931	1854	319.54
4	A'	1467	1409	15.65
5	A'	1402	1346	48.05
6	A'	1204	1156	225.23
7	A'	1006	966	33.38
8	A'	841	808	66.71
9	A'	594	570	18.56
10	A'	412	396	0.18
11	A"	3154	3028	0.53
12	A"	1474	1415	11.05
13	A"	1063	1021	10.42
14	A"	568	545	5.62
15	A"	125	120	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.186	0.000
C2	1.063	-0.862	0.000
O3	0.106	1.370	0.000
F4	-1.241	-0.390	0.000
H5	2.045	-0.392	0.000
H6	0.949	-1.500	0.881
H7	0.949	-1.500	-0.881

	C1	C2	O3	F4	H5	H6	H7
C1		1.4927	1.1890	1.3676	2.1256	2.1259	2.1259
C2	1.4927		2.4290	2.3515	1.0892	1.0938	1.0938
O3	1.1890	2.4290		2.2157	2.6208	3.1187	3.1187
F4	1.3676	2.3515	2.2157		3.2861	2.6084	2.6084
H5	2.1256	1.0892	2.6208	3.2861		1.7907	1.7907
H6	2.1259	1.0938	3.1187	2.6084	1.7907		1.7625
H7	2.1259	1.0938	3.1187	2.6084	1.7907	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.833	C1	C2	H6	109.586
C1	C2	H7	109.586	C2	C1	O3	129.503
C2	C1	F4	110.516	O3	C1	F4	119.981
H5	C2	H6	110.225	H5	C2	H7	110.225
H6	C2	H7	107.347

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

using model chemistry: B3PW91/6-31+G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.499
2	C	-0.491
3	O	-0.371
4	F	-0.260
5	H	0.206
6	H	0.209
7	H	0.209

	x	y	z	Total
	1.884	-2.505	0.000	3.135
CHELPG
AIM
ESP

<r²>	68.435
(<r²>)^1/2	8.273

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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