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	hartrees
Energy at 0K	-511.395073
Energy at 298.15K	-511.397478
HF Energy	-510.345362
Nuclear repulsion energy	278.038126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	887	861
2	A'	675	655
3	A'	581	564
4	A'	433	420
5	A'	261	253
6	A"	1329	1290
7	A"	608	590
8	A"	428	415
9	A"	140	135
10	A'	1362	1322
11	A'	1283	1246
12	A'	950	922

Atom	x (Å)	y (Å)	z (Å)
C1	0.317	0.207	0.000
O2	-1.069	0.342	0.000
F3	-1.526	-1.040	0.000
F4	0.755	1.464	0.000
F5	0.755	-0.433	1.081
F6	0.755	-0.433	-1.081

	C1	O2	F3	F4	F5	F6
C1		1.3932	2.2250	1.3309	1.3300	1.3300
O2	1.3932		1.4548	2.1416	2.2574	2.2574
F3	2.2250	1.4548		3.3865	2.5956	2.5956
F4	1.3309	2.1416	3.3865		2.1832	2.1832
F5	1.3300	2.2574	2.5956	2.1832		2.1613
F6	1.3300	2.2574	2.5956	2.1832	2.1613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	102.728	O2	C1	F4	103.636
O2	C1	F5	111.965	O2	C1	F6	111.965
F4	C1	F5	110.261	F4	C1	F6	110.261
F5	C1	F6	108.687

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: CCSD(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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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: CCSD(T)=FULL/6-31G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)