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	hartrees
Energy at 0K	-511.628877
Energy at 298.15K	-511.631430
HF Energy	-510.488351
Nuclear repulsion energy	280.969132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1384	1321	330.09
2	A'	1310	1251	388.78
3	A'	1035	989	11.71
4	A'	920	879	3.11
5	A'	708	676	14.51
6	A'	603	576	5.33
7	A'	453	433	0.76
8	A'	274	262	1.78
9	A"	1336	1276	414.05
10	A"	629	601	7.73
11	A"	447	427	0.01
12	A"	145	138	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.200	0.000
O2	-1.058	0.325	0.000
F3	-1.540	-0.996	0.000
F4	0.755	1.442	0.000
F5	0.755	-0.434	1.071
F6	0.755	-0.434	-1.071

	C1	O2	F3	F4	F5	F6
C1		1.3846	2.2123	1.3154	1.3174	1.3174
O2	1.3846		1.4066	2.1291	2.2378	2.2378
F3	2.2123	1.4066		3.3482	2.5941	2.5941
F4	1.3154	2.1291	3.3482		2.1593	2.1593
F5	1.3174	2.2378	2.5941	2.1593		2.1412
F6	1.3174	2.2378	2.5941	2.1593	2.1412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.852	O2	C1	F4	104.068
O2	C1	F5	111.805	O2	C1	F6	111.805
F4	C1	F5	110.196	F4	C1	F6	110.196
F5	C1	F6	108.716

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: CCD/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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HF vs MP2 Bad vib. Calc. vs exp. 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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: CCD/6-311G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)