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	hartrees
Energy at 0K	-251.640483
Energy at 298.15K	-251.644025
Nuclear repulsion energy	117.615105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3077	1.44
2	A'	3100	2959	0.11
3	A'	1899	1813	191.49
4	A'	1529	1460	19.69
5	A'	1456	1390	52.89
6	A'	1256	1199	190.21
7	A'	1038	991	31.10
8	A'	858	819	14.47
9	A'	594	567	19.14
10	A'	393	375	0.20
11	A"	3163	3019	0.29
12	A"	1540	1471	14.72
13	A"	1114	1064	16.43
14	A"	583	556	3.15
15	A"	144	137	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.189	0.000
C2	1.082	-0.840	0.000
O3	0.074	1.389	0.000
F4	-1.233	-0.432	0.000
H5	2.055	-0.354	0.000
H6	0.978	-1.480	0.881
H7	0.978	-1.480	-0.881

	C1	C2	O3	F4	H5	H6	H7
C1		1.4938	1.2023	1.3808	2.1261	2.1256	2.1256
C2	1.4938		2.4469	2.3511	1.0878	1.0939	1.0939
O3	1.2023	2.4469		2.2420	2.6392	3.1343	3.1343
F4	1.3808	2.3511	2.2420		3.2894	2.6002	2.6002
H5	2.1261	1.0878	2.6392	3.2894		1.7904	1.7904
H6	2.1256	1.0939	3.1343	2.6002	1.7904		1.7628
H7	2.1256	1.0939	3.1343	2.6002	1.7904	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.889	C1	C2	H6	109.481
C1	C2	H7	109.481	C2	C1	O3	130.032
C2	C1	F4	109.681	O3	C1	F4	120.286
H5	C2	H6	110.295	H5	C2	H7	110.295
H6	C2	H7	107.357

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

using model chemistry: mPW1PW91/3-21G

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	0.667
2	C	-0.747
3	O	-0.444
4	F	-0.286
5	H	0.263
6	H	0.273
7	H	0.273

	x	y	z	Total
	1.764	-2.316	0.000	2.912
CHELPG
AIM
ESP

<r²>	68.733
(<r²>)^1/2	8.291

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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