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	hartrees
Energy at 0K	-512.175412
Energy at 298.15K	-512.177806
HF Energy	-511.843665
Nuclear repulsion energy	278.612323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	894	848	2.96
2	A'	678	643	11.80
3	A'	581	551	4.06
4	A'	434	412	0.47
5	A'	260	246	1.18
6	A"	1306	1238	363.13
7	A"	605	574	5.76
8	A"	425	403	0.01
9	A"	130	123	0.00
10	A'	1342	1273	291.55
11	A'	1256	1191	348.43
12	A'	1001	949	14.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.331	0.198	0.000
O2	-1.056	0.330	0.000
F3	-1.561	-0.988	0.000
F4	0.760	1.450	0.000
F5	0.760	-0.443	1.080
F6	0.760	-0.443	-1.080

	C1	O2	F3	F4	F5	F6
C1		1.3929	2.2328	1.3231	1.3270	1.3270
O2	1.3929		1.4112	2.1329	2.2492	2.2492
F3	2.2328	1.4112		3.3655	2.6168	2.6168
F4	1.3231	2.1329	3.3655		2.1794	2.1794
F5	1.3270	2.2492	2.6168	2.1794		2.1596
F6	1.3270	2.2492	2.6168	2.1794	2.1596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	105.547	O2	C1	F4	103.466
O2	C1	F5	111.551	O2	C1	F6	111.551
F4	C1	F5	110.646	F4	C1	F6	110.646
F5	C1	F6	108.918

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: B2PLYP=FULL/6-31G*

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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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/6-31G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)