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	hartrees
Energy at 0K	-511.342808
Energy at 298.15K	-511.345232
HF Energy	-510.346385
Nuclear repulsion energy	278.165485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1355	1278	303.23
2	A'	1280	1207	352.34
3	A'	1003	946	7.08
4	A'	896	845	1.54
5	A'	679	640	12.64
6	A'	585	551	4.42
7	A'	436	411	0.44
8	A'	263	248	1.09
9	A"	1318	1243	366.89
10	A"	610	575	6.31
11	A"	427	403	0.01
12	A"	138	130	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.304	0.199	0.000
O2	-1.069	0.337	0.000
F3	-1.530	-0.992	0.000
F4	0.759	1.447	0.000
F5	0.759	-0.443	1.087
F6	0.759	-0.443	-1.087

	C1	O2	F3	F4	F5	F6
C1		1.3800	2.1875	1.3276	1.3419	1.3419
O2	1.3800		1.4068	2.1387	2.2653	2.2653
F3	2.1875	1.4068		3.3451	2.5929	2.5929
F4	1.3276	2.1387	3.3451		2.1800	2.1800
F5	1.3419	2.2653	2.5929	2.1800		2.1731
F6	1.3419	2.2653	2.5929	2.1800	2.1731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	103.424	O2	C1	F4	104.332
O2	C1	F5	112.648	O2	C1	F6	112.648
F4	C1	F5	109.497	F4	C1	F6	109.497
F5	C1	F6	108.131

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)