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	hartrees
Energy at 0K	-511.634469
Energy at 298.15K	-511.636974
HF Energy	-510.485919
Nuclear repulsion energy	279.737689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1341	1274	340.35
2	A'	1266	1203	384.47
3	A'	984	935	8.80
4	A'	897	852	3.10
5	A'	694	659	13.28
6	A'	594	564	4.22
7	A'	446	423	0.57
8	A'	268	255	1.55
9	A"	1295	1230	419.91
10	A"	620	589	6.09
11	A"	440	418	0.01
12	A"	144	137	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.198	0.000
O2	-1.058	0.336	0.000
F3	-1.548	-1.000	0.000
F4	0.758	1.446	0.000
F5	0.758	-0.438	1.074
F6	0.758	-0.438	-1.074

	C1	O2	F3	F4	F5	F6
C1		1.3881	2.2225	1.3207	1.3222	1.3222
O2	1.3881		1.4232	2.1277	2.2473	2.2473
F3	2.2225	1.4232		3.3613	2.6052	2.6052
F4	1.3207	2.1277	3.3613		2.1688	2.1688
F5	1.3222	2.2473	2.6052	2.1688		2.1485
F6	1.3222	2.2473	2.6052	2.1688	2.1485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.465	O2	C1	F4	103.502
O2	C1	F5	112.002	O2	C1	F6	112.002
F4	C1	F5	110.296	F4	C1	F6	110.296
F5	C1	F6	108.678

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)