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	hartrees
Energy at 0K	-511.342808
Energy at 298.15K	-511.345247
HF Energy	-510.346379
Nuclear repulsion energy	278.176729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1355	1269	303.26
2	A'	1280	1199	352.32
3	A'	1003	939	7.06
4	A'	896	839	1.55
5	A'	679	635	12.64
6	A'	585	548	4.43
7	A'	436	409	0.44
8	A'	263	246	1.09
9	A"	1317	1234	366.87
10	A"	609	571	6.30
11	A"	427	400	0.01
12	A"	139	130	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.318	0.203	0.000
O2	-1.068	0.342	0.000
F3	-1.530	-1.024	0.000
F4	0.756	1.461	0.000
F5	0.756	-0.438	1.082
F6	0.756	-0.438	-1.082

	C1	O2	F3	F4	F5	F6
C1		1.3928	2.2190	1.3318	1.3317	1.3317
O2	1.3928		1.4427	2.1394	2.2594	2.2594
F3	2.2190	1.4427		3.3769	2.5963	2.5963
F4	1.3318	2.1394	3.3769		2.1858	2.1858
F5	1.3317	2.2594	2.5963	2.1858		2.1634
F6	1.3317	2.2594	2.5963	2.1858	2.1634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	102.978	O2	C1	F4	103.461
O2	C1	F5	112.036	O2	C1	F6	112.036
F4	C1	F5	110.304	F4	C1	F6	110.304
F5	C1	F6	108.635

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)