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	hartrees
Energy at 0K	-511.455260
Energy at 298.15K	-511.457751
HF Energy	-510.375727
Nuclear repulsion energy	278.996007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1368	1312	324.65
2	A'	1290	1238	391.65
3	A'	966	927	8.32
4	A'	895	858	3.39
5	A'	692	664	14.63
6	A'	592	568	5.38
7	A'	442	424	0.56
8	A'	267	256	1.61
9	A"	1328	1274	410.56
10	A"	618	593	7.50
11	A"	438	420	0.00
12	A"	142	136	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.202	0.000
O2	-1.064	0.337	0.000
F3	-1.541	-1.017	0.000
F4	0.757	1.453	0.000
F5	0.757	-0.435	1.077
F6	0.757	-0.435	-1.077

	C1	O2	F3	F4	F5	F6
C1		1.3916	2.2257	1.3247	1.3249	1.3249
O2	1.3916		1.4352	2.1358	2.2520	2.2520
F3	2.2257	1.4352		3.3736	2.6040	2.6040
F4	1.3247	2.1358	3.3736		2.1733	2.1733
F5	1.3249	2.2520	2.6040	2.1733		2.1539
F6	1.3249	2.2520	2.6040	2.1733	2.1539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	103.864	O2	C1	F4	103.654
O2	C1	F5	111.968	O2	C1	F6	111.968
F4	C1	F5	110.217	F4	C1	F6	110.217
F5	C1	F6	108.747

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: QCISD/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/cc-pVDZ

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)