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	hartrees
Energy at 0K	-511.396614
Energy at 298.15K	-511.399013
HF Energy	-510.345222
Nuclear repulsion energy	277.939392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	1359	1359
2	A'	1281	1281
3	A'	950	950
4	A'	886	886
5	A'	673	673
6	A'	580	580
7	A'	432	432
8	A'	261	261
9	A"	1326	1326
10	A"	607	607
11	A"	427	427
12	A"	139	139

Atom	x (Å)	y (Å)	z (Å)
C1	0.318	0.207	0.000
O2	-1.070	0.342	0.000
F3	-1.527	-1.039	0.000
F4	0.755	1.464	0.000
F5	0.755	-0.434	1.081
F6	0.755	-0.434	-1.081

	C1	O2	F3	F4	F5	F6
C1		1.3938	2.2255	1.3315	1.3305	1.3305
O2	1.3938		1.4548	2.1422	2.2584	2.2584
F3	2.2255	1.4548		3.3872	2.5965	2.5965
F4	1.3315	2.1422	3.3872		2.1843	2.1843
F5	1.3305	2.2584	2.5965	2.1843		2.1622
F6	1.3305	2.2584	2.5965	2.1843	2.1622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	102.732	O2	C1	F4	103.609
O2	C1	F5	111.969	O2	C1	F6	111.969
F4	C1	F5	110.272	F4	C1	F6	110.272
F5	C1	F6	108.686

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: QCISD(T)=FULL/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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HF vs MP2 Bad vib. Calc. vs exp. 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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(T)=FULL/6-31G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)