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	hartrees
Energy at 0K	-512.519784
Energy at 298.15K	-512.522243
HF Energy	-512.049694
Nuclear repulsion energy	279.605379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	894	854	4.36
2	A'	687	657	11.23
3	A'	587	561	3.32
4	A'	438	419	0.47
5	A'	261	249	1.23
6	A"	1265	1209	373.78
7	A"	611	584	4.26
8	A"	432	413	0.00
9	A"	137	131	0.00
10	A'	1305	1248	306.17
11	A'	1226	1172	346.52
12	A'	1005	961	21.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.324	0.197	0.000
O2	-1.059	0.335	0.000
F3	-1.553	-0.998	0.000
F4	0.759	1.445	0.000
F5	0.759	-0.438	1.074
F6	0.759	-0.438	-1.074

	C1	O2	F3	F4	F5	F6
C1		1.3904	2.2255	1.3216	1.3216	1.3216
O2	1.3904		1.4223	2.1305	2.2493	2.2493
F3	2.2255	1.4223		3.3641	2.6101	2.6101
F4	1.3216	2.1305	3.3641		2.1683	2.1683
F5	1.3216	2.2493	2.6101	2.1683		2.1477
F6	1.3216	2.2493	2.6101	2.1683	2.1477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.600	O2	C1	F4	103.519
O2	C1	F5	112.048	O2	C1	F6	112.048
F4	C1	F5	110.231	F4	C1	F6	110.231
F5	C1	F6	108.693

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: B2PLYP=FULL/cc-pVTZ

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: B2PLYP=FULL/cc-pVTZ

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)