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	hartrees
Energy at 0K	-503.523246
Energy at 298.15K	-503.525036
HF Energy	-503.355179
Nuclear repulsion energy	269.317555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1447	1286	106.83
2	A'	1348	1198	10.83
3	A'	1260	1120	142.20
4	A'	878	781	1.18
5	A'	632	562	12.95
6	A'	518	461	8.63
7	A'	388	345	0.94
8	A'	221	197	1.26
9	A"	1400	1244	142.78
10	A"	533	474	13.57
11	A"	374	332	0.29
12	A"	67	60	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.330	0.219	0.000
O2	-1.160	0.304	0.000
F3	-1.535	-1.047	0.000
F4	0.782	1.523	0.000
F5	0.782	-0.446	1.126
F6	0.782	-0.446	-1.126

	C1	O2	F3	F4	F5	F6
C1		1.4919	2.2537	1.3807	1.3837	1.3837
O2	1.4919		1.4018	2.2926	2.3665	2.3665
F3	2.2537	1.4018		3.4602	2.6453	2.6453
F4	1.3807	2.2926	3.4602		2.2687	2.2687
F5	1.3837	2.3665	2.6453	2.2687		2.2522
F6	1.3837	2.3665	2.6453	2.2687	2.2522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	102.266	O2	C1	F4	105.835
O2	C1	F5	110.713	O2	C1	F6	110.713
F4	C1	F5	110.306	F4	C1	F6	110.306
F5	C1	F6	108.948

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)