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	hartrees
Energy at 0K	-511.356805
Energy at 298.15K	-511.359244
HF Energy	-510.347192
Nuclear repulsion energy	278.471103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1376	1311	288.03
2	A'	1300	1238	355.85
3	A'	1000	952	10.92
4	A'	901	858	2.48
5	A'	683	651	13.55
6	A'	587	559	5.17
7	A'	438	417	0.50
8	A'	265	252	1.28
9	A"	1340	1276	360.55
10	A"	612	583	7.14
11	A"	430	410	0.00
12	A"	138	131	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.318	0.204	0.000
O2	-1.068	0.338	0.000
F3	-1.530	-1.026	0.000
F4	0.756	1.460	0.000
F5	0.756	-0.435	1.080
F6	0.756	-0.435	-1.080

	C1	O2	F3	F4	F5	F6
C1		1.3926	2.2201	1.3296	1.3296	1.3296
O2	1.3926		1.4394	2.1414	2.2562	2.2562
F3	2.2201	1.4394		3.3768	2.5964	2.5964
F4	1.3296	2.1414	3.3768		2.1813	2.1813
F5	1.3296	2.2562	2.5964	2.1813		2.1610
F6	1.3296	2.2562	2.5964	2.1813	2.1610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	103.232	O2	C1	F4	103.725
O2	C1	F5	111.939	O2	C1	F6	111.939
F4	C1	F5	110.231	F4	C1	F6	110.231
F5	C1	F6	108.712

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)