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	hartrees
Energy at 0K	-508.335838
Energy at 298.15K	-508.338055
HF Energy	-507.598565
Nuclear repulsion energy	271.003592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	1354	1325
2	A'	1204	1178
3	A'	935	915
4	A'	817	800
5	A'	628	615
6	A'	550	538
7	A'	405	396
8	A'	236	231
9	A"	1339	1310
10	A"	575	562
11	A"	402	394
12	A"	119	117

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.217	0.000
O2	-1.110	0.361	0.000
F3	-1.535	-1.102	0.000
F4	0.769	1.503	0.000
F5	0.769	-0.434	1.106
F6	0.769	-0.434	-1.106

	C1	O2	F3	F4	F5	F6
C1		1.4390	2.2779	1.3614	1.3590	1.3590
O2	1.4390		1.5232	2.1990	2.3207	2.3207
F3	2.2779	1.5232		3.4779	2.6421	2.6421
F4	1.3614	2.1990	3.4779		2.2303	2.2303
F5	1.3590	2.3207	2.6421	2.2303		2.2119
F6	1.3590	2.3207	2.6421	2.2303	2.2119

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	100.486	O2	C1	F4	103.451
O2	C1	F5	112.047	O2	C1	F6	112.047
F4	C1	F5	110.133	F4	C1	F6	110.133
F5	C1	F6	108.935

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: MP4=FULL/3-21G

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: MP4=FULL/3-21G

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)