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	hartrees
Energy at 0K	-511.478191
Energy at 298.15K	-511.480624
HF Energy	-510.373053
Nuclear repulsion energy	277.963363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	1346	1283
2	A'	1267	1207
3	A'	919	876
4	A'	864	824
5	A'	679	648
6	A'	583	556
7	A'	433	413
8	A'	261	249
9	A"	1311	1250
10	A"	611	583
11	A"	433	412
12	A"	140	134

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.204	0.000
O2	-1.066	0.343	0.000
F3	-1.544	-1.030	0.000
F4	0.759	1.458	0.000
F5	0.759	-0.434	1.079
F6	0.759	-0.434	-1.079

	C1	O2	F3	F4	F5	F6
C1		1.3945	2.2374	1.3286	1.3277	1.3277
O2	1.3945		1.4544	2.1386	2.2580	2.2580
F3	2.2374	1.4544		3.3911	2.6127	2.6127
F4	1.3286	2.1386	3.3911		2.1786	2.1786
F5	1.3277	2.2580	2.6127	2.1786		2.1582
F6	1.3277	2.2580	2.6127	2.1786	2.1582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	103.485	O2	C1	F4	103.482
O2	C1	F5	112.067	O2	C1	F6	112.067
F4	C1	F5	110.206	F4	C1	F6	110.206
F5	C1	F6	108.736

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

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

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)