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	hartrees
Energy at 0K	-511.811168
Energy at 298.15K	-511.813703
HF Energy	-510.550268
Nuclear repulsion energy	280.172990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	912	864	3.85
2	A'	704	667	14.81
3	A'	602	571	4.79
4	A'	449	426	0.58
5	A'	269	254	1.73
6	A"	1315	1246	405.42
7	A"	629	596	6.31
8	A"	445	422
9	A"	140	132	0.00
10	A'	1357	1286	324.38
11	A'	1279	1212	382.47
12	A'	1021	967	14.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.202	0.000
O2	-1.063	0.327	0.000
F3	-1.541	-1.010	0.000
F4	0.757	1.445	0.000
F5	0.757	-0.430	1.072
F6	0.757	-0.430	-1.072

	C1	O2	F3	F4	F5	F6
C1		1.3900	2.2231	1.3169	1.3186	1.3186
O2	1.3900		1.4206	2.1358	2.2434	2.2434
F3	2.2231	1.4206		3.3635	2.6013	2.6013
F4	1.3169	2.1358	3.3635		2.1604	2.1604
F5	1.3186	2.2434	2.6013	2.1604		2.1436
F6	1.3186	2.2434	2.6013	2.1604	2.1436

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.550	O2	C1	F4	104.155
O2	C1	F5	111.819	O2	C1	F6	111.819
F4	C1	F5	110.116	F4	C1	F6	110.116
F5	C1	F6	108.756

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: CCSD=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: CCSD=FULL/TZVP

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)