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	hartrees
Energy at 0K	-511.341816
Energy at 298.15K	-511.344297
HF Energy	-510.348803
Nuclear repulsion energy	279.196058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1394	1319	295.24
2	A'	1321	1250	359.03
3	A'	1040	984	8.80
4	A'	915	866	1.81
5	A'	692	655	13.68
6	A'	593	561	5.33
7	A'	443	420	0.60
8	A'	268	254	1.27
9	A"	1354	1281	363.52
10	A"	619	586	7.56
11	A"	436	412	0.01
12	A"	139	132	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.317	0.204	0.000
O2	-1.066	0.332	0.000
F3	-1.527	-1.021	0.000
F4	0.755	1.457	0.000
F5	0.755	-0.434	1.078
F6	0.755	-0.434	-1.078

	C1	O2	F3	F4	F5	F6
C1		1.3893	2.2143	1.3263	1.3271	1.3271
O2	1.3893		1.4293	2.1401	2.2505	2.2505
F3	2.2143	1.4293		3.3682	2.5912	2.5912
F4	1.3263	2.1401	3.3682		2.1761	2.1761
F5	1.3271	2.2505	2.5912	2.1761		2.1566
F6	1.3271	2.2505	2.5912	2.1761	2.1566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	103.544	O2	C1	F4	103.989
O2	C1	F5	111.864	O2	C1	F6	111.864
F4	C1	F5	110.191	F4	C1	F6	110.191
F5	C1	F6	108.684

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: CCD/6-31G*

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: CCD/6-31G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)