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	hartrees
Energy at 0K	-511.614803
Energy at 298.15K	-511.617133
HF Energy	-510.406707
Nuclear repulsion energy	275.869405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	1343	1312
2	A'	1264	1234
3	A'	942	920
4	A'	873	853
5	A'	667	652
6	A'	575	562
7	A'	429	419
8	A'	258	252
9	A"	1311	1281
10	A"	601	587
11	A"	421	411
12	A"	136	133

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.202	0.000
O2	-1.075	0.350	0.000
F3	-1.549	-1.031	0.000
F4	0.763	1.470	0.000
F5	0.763	-0.443	1.089
F6	0.763	-0.443	-1.089

	C1	O2	F3	F4	F5	F6
C1		1.4045	2.2402	1.3431	1.3405	1.3405
O2	1.4045		1.4601	2.1526	2.2792	2.2792
F3	2.2402	1.4601		3.4062	2.6230	2.6230
F4	1.3431	2.1526	3.4062		2.2011	2.2011
F5	1.3405	2.2792	2.6230	2.2011		2.1786
F6	1.3405	2.2792	2.6230	2.2011	2.1786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	102.877	O2	C1	F4	103.136
O2	C1	F5	112.242	O2	C1	F6	112.242
F4	C1	F5	110.214	F4	C1	F6	110.214
F5	C1	F6	108.703

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: MP4/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: MP4/aug-cc-pVDZ

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)