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	hartrees
Energy at 0K	-512.395801
Energy at 298.15K	-512.398235
HF Energy	-511.990262
Nuclear repulsion energy	279.153985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	888	888	5.20
2	A'	685	685	12.61
3	A'	586	586	3.95
4	A'	439	439	0.57
5	A'	262	262	1.65
6	A"	1271	1271	416.12
7	A"	610	610	5.41
8	A"	433	433	0.01
9	A"	135	135
10	A'	1312	1312	328.38
11	A'	1231	1231	378.51
12	A'	972	972	15.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.325	0.198	0.000
O2	-1.058	0.337	0.000
F3	-1.557	-1.001	0.000
F4	0.760	1.448	0.000
F5	0.760	-0.439	1.076
F6	0.760	-0.439	-1.076

	C1	O2	F3	F4	F5	F6
C1		1.3895	2.2314	1.3235	1.3238	1.3238
O2	1.3895		1.4279	2.1306	2.2505	2.2505
F3	2.2314	1.4279		3.3715	2.6163	2.6163
F4	1.3235	2.1306	3.3715		2.1716	2.1716
F5	1.3238	2.2505	2.6163	2.1716		2.1515
F6	1.3238	2.2505	2.6163	2.1716	2.1515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.741	O2	C1	F4	103.473
O2	C1	F5	112.056	O2	C1	F6	112.056
F4	C1	F5	110.234	F4	C1	F6	110.234
F5	C1	F6	108.713

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)