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	hartrees
Energy at 0K	-512.021899
Energy at 298.15K	-512.024428
HF Energy	-510.551364
Nuclear repulsion energy	280.926664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1338	1270	315.56
2	A'	1266	1202	350.27
3	A'	1026	974	13.17
4	A'	908	862	2.63
5	A'	698	662	11.86
6	A'	598	568	3.55
7	A'	447	424	0.44
8	A'	267	253	1.14
9	A"	1295	1229	375.45
10	A"	623	591	4.84
11	A"	440	418	0.01
12	A"	146	138	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.198	0.000
O2	-1.057	0.334	0.000
F3	-1.535	-0.998	0.000
F4	0.754	1.441	0.000
F5	0.754	-0.436	1.070
F6	0.754	-0.436	-1.070

	C1	O2	F3	F4	F5	F6
C1		1.3847	2.2078	1.3163	1.3170	1.3170
O2	1.3847		1.4149	2.1228	2.2400	2.2400
F3	2.2078	1.4149		3.3448	2.5882	2.5882
F4	1.3163	2.1228	3.3448		2.1606	2.1606
F5	1.3170	2.2400	2.5882	2.1606		2.1400
F6	1.3170	2.2400	2.5882	2.1606	2.1400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.101	O2	C1	F4	103.585
O2	C1	F5	111.990	O2	C1	F6	111.990
F4	C1	F5	110.271	F4	C1	F6	110.271
F5	C1	F6	108.670

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

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

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)