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	hartrees
Energy at 0K	-511.747373
Energy at 298.15K	-511.749872
HF Energy	-510.486225
Nuclear repulsion energy	279.946858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1344	1272	340.18
2	A'	1269	1202	384.33
3	A'	985	933	8.91
4	A'	898	851	3.09
5	A'	695	659	13.35
6	A'	595	564	4.25
7	A'	447	423	0.58
8	A'	269	255	1.56
9	A"	1297	1229	419.88
10	A"	621	588	6.17
11	A"	441	417	0.01
12	A"	145	137	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.198	0.000
O2	-1.057	0.336	0.000
F3	-1.547	-1.000	0.000
F4	0.757	1.445	0.000
F5	0.757	-0.438	1.074
F6	0.757	-0.438	-1.074

	C1	O2	F3	F4	F5	F6
C1		1.3868	2.2206	1.3198	1.3213	1.3213
O2	1.3868		1.4222	2.1263	2.2454	2.2454
F3	2.2206	1.4222		3.3590	2.6030	2.6030
F4	1.3198	2.1263	3.3590		2.1674	2.1674
F5	1.3213	2.2454	2.6030	2.1674		2.1470
F6	1.3213	2.2454	2.6030	2.1674	2.1470

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.467	O2	C1	F4	103.524
O2	C1	F5	111.997	O2	C1	F6	111.997
F4	C1	F5	110.293	F4	C1	F6	110.293
F5	C1	F6	108.670

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)