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	hartrees
Energy at 0K	-512.458822
Energy at 298.15K	-512.461258
HF Energy	-512.052471
Nuclear repulsion energy	278.667403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	884	844	5.41
2	A'	685	653	12.86
3	A'	586	559	3.54
4	A'	437	417	0.57
5	A'	260	248	1.66
6	A"	1252	1195	413.62
7	A"	611	583	4.40
8	A"	432	412	0.00
9	A"	134	128	0.00
10	A'	1293	1233	329.98
11	A'	1211	1156	375.24
12	A'	987	942	20.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.326	0.199	0.000
O2	-1.061	0.336	0.000
F3	-1.563	-1.004	0.000
F4	0.763	1.448	0.000
F5	0.763	-0.438	1.077
F6	0.763	-0.438	-1.077

	C1	O2	F3	F4	F5	F6
C1		1.3943	2.2400	1.3238	1.3247	1.3247
O2	1.3943		1.4311	2.1364	2.2550	2.2550
F3	2.2400	1.4311		3.3802	2.6251	2.6251
F4	1.3238	2.1364	3.3802		2.1720	2.1720
F5	1.3247	2.2550	2.6251	2.1720		2.1531
F6	1.3247	2.2550	2.6251	2.1720	2.1531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.894	O2	C1	F4	103.598
O2	C1	F5	112.042	O2	C1	F6	112.042
F4	C1	F5	110.185	F4	C1	F6	110.185
F5	C1	F6	108.716

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: B2PLYP=FULL/TZVP

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/TZVP

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)