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	hartrees
Energy at 0K	-509.314107
Energy at 298.15K	-509.316370
HF Energy	-509.077709
Nuclear repulsion energy	273.125558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	842	802	4.97
2	A'	640	610	13.50
3	A'	556	529	9.46
4	A'	411	391	0.69
5	A'	237	225	1.66
6	A"	1339	1275	329.78
7	A"	579	551	13.68
8	A"	404	384	0.08
9	A"	119	113	0.00
10	A'	1357	1292	231.58
11	A'	1209	1151	342.03
12	A'	1025	976	1.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.340	0.207	0.000
O2	-1.067	0.337	0.000
F3	-1.598	-1.029	0.000
F4	0.773	1.478	0.000
F5	0.773	-0.443	1.097
F6	0.773	-0.443	-1.097

	C1	O2	F3	F4	F5	F6
C1		1.4129	2.2988	1.3429	1.3472	1.3472
O2	1.4129		1.4657	2.1653	2.2805	2.2805
F3	2.2988	1.4657		3.4511	2.6782	2.6782
F4	1.3429	2.1653	3.4511		2.2126	2.2126
F5	1.3472	2.2805	2.6782	2.2126		2.1945
F6	1.3472	2.2805	2.6782	2.2126	2.1945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	105.972	O2	C1	F4	103.547
O2	C1	F5	111.402	O2	C1	F6	111.402
F4	C1	F5	110.671	F4	C1	F6	110.671
F5	C1	F6	109.075

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)