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	hartrees
Energy at 0K	-510.890116
Energy at 298.15K	-510.892216
HF Energy	-510.159475
Nuclear repulsion energy	267.215832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1257	1203	255.41
2	A'	1166	1115	329.92
3	A'	885	847	1.45
4	A'	797	763	1.01
5	A'	612	585	15.81
6	A'	528	505	9.32
7	A'	392	375	0.69
8	A'	233	223	1.63
9	A"	1231	1178	343.88
10	A"	557	533	11.91
11	A"	382	365	0.01
12	A"	121	115	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.325	0.215	0.000
O2	-1.104	0.364	0.000
F3	-1.597	-1.086	0.000
F4	0.787	1.519	0.000
F5	0.787	-0.450	1.122
F6	0.787	-0.450	-1.122

	C1	O2	F3	F4	F5	F6
C1		1.4366	2.3205	1.3833	1.3839	1.3839
O2	1.4366		1.5317	2.2152	2.3447	2.3447
F3	2.3205	1.5317		3.5306	2.7103	2.7103
F4	1.3833	2.2152	3.5306		2.2662	2.2662
F5	1.3839	2.3447	2.7103	2.2662		2.2450
F6	1.3839	2.3447	2.7103	2.2662	2.2450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	102.797	O2	C1	F4	103.530
O2	C1	F5	112.453	O2	C1	F6	112.453
F4	C1	F5	109.960	F4	C1	F6	109.960
F5	C1	F6	108.408

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)