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	hartrees
Energy at 0K	-511.378517
Energy at 298.15K	-511.380915
HF Energy	-510.359410
Nuclear repulsion energy	277.042417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1305	1227	330.51
2	A'	1242	1168	357.07
3	A'	977	919	11.51
4	A'	879	827	2.41
5	A'	670	630	13.78
6	A'	574	540	4.11
7	A'	430	404	0.43
8	A'	259	244	1.09
9	A"	1261	1186	391.48
10	A"	599	564	5.11
11	A"	423	398	0.00
12	A"	142	134	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.201	0.000
O2	-1.067	0.347	0.000
F3	-1.551	-1.019	0.000
F4	0.762	1.462	0.000
F5	0.762	-0.442	1.085
F6	0.762	-0.442	-1.085

	C1	O2	F3	F4	F5	F6
C1		1.3964	2.2350	1.3358	1.3360	1.3360
O2	1.3964		1.4491	2.1425	2.2685	2.2685
F3	2.2350	1.4491		3.3922	2.6194	2.6194
F4	1.3358	2.1425	3.3922		2.1915	2.1915
F5	1.3360	2.2685	2.6194	2.1915		2.1703
F6	1.3360	2.2685	2.6194	2.1915	2.1703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	103.509	O2	C1	F4	103.262
O2	C1	F5	112.226	O2	C1	F6	112.226
F4	C1	F5	110.212	F4	C1	F6	110.212
F5	C1	F6	108.624

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: MP2/6-31+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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All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)