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	hartrees
Energy at 0K	-512.074185
Energy at 298.15K	-512.076683
HF Energy	-510.558009
Nuclear repulsion energy	280.817567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1320	1256	310.78
2	A'	1255	1194	339.77
3	A'	1013	964	14.03
4	A'	903	859	2.70
5	A'	690	656	12.00
6	A'	591	562	3.07
7	A'	443	422	0.41
8	A'	265	252	0.95
9	A"	1274	1212	365.02
10	A"	615	585	4.13
11	A"	436	415	0.00
12	A"	143	136	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.320	0.198	0.000
O2	-1.057	0.335	0.000
F3	-1.533	-1.000	0.000
F4	0.753	1.442	0.000
F5	0.753	-0.436	1.071
F6	0.753	-0.436	-1.071

	C1	O2	F3	F4	F5	F6
C1		1.3835	2.2069	1.3170	1.3180	1.3180
O2	1.3835		1.4182	2.1218	2.2404	2.2404
F3	2.2069	1.4182		3.3457	2.5872	2.5872
F4	1.3170	2.1218	3.3457		2.1618	2.1618
F5	1.3180	2.2404	2.5872	2.1618		2.1416
F6	1.3180	2.2404	2.5872	2.1618	2.1416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	103.935	O2	C1	F4	103.547
O2	C1	F5	112.030	O2	C1	F6	112.030
F4	C1	F5	110.250	F4	C1	F6	110.250
F5	C1	F6	108.668

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: MP2=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)