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	hartrees
Energy at 0K	-511.607620
Energy at 298.15K	-511.609985
HF Energy	-510.408365
Nuclear repulsion energy	276.479658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	1279	1250
2	A'	1216	1189
3	A'	916	896
4	A'	855	836
5	A'	658	643
6	A'	562	549
7	A'	422	413
8	A'	258	252
9	A"	1240	1213
10	A"	586	573
11	A"	416	406
12	A"	147	143

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.203	0.000
O2	-1.073	0.346	0.000
F3	-1.547	-1.029	0.000
F4	0.762	1.467	0.000
F5	0.762	-0.441	1.087
F6	0.762	-0.441	-1.087

	C1	O2	F3	F4	F5	F6
C1		1.4009	2.2366	1.3397	1.3382	1.3382
O2	1.4009		1.4536	2.1510	2.2735	2.2735
F3	2.2366	1.4536		3.4002	2.6190	2.6190
F4	1.3397	2.1510	3.4002		2.1960	2.1960
F5	1.3382	2.2735	2.6190	2.1960		2.1743
F6	1.3382	2.2735	2.6190	2.1960	2.1743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	103.152	O2	C1	F4	103.391
O2	C1	F5	112.179	O2	C1	F6	112.179
F4	C1	F5	110.175	F4	C1	F6	110.175
F5	C1	F6	108.662

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: QCISD(T)/aug-cc-pVDZ

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(T)/aug-cc-pVDZ

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)