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	hartrees
Energy at 0K	-511.647556
Energy at 298.15K	-511.650064
HF Energy	-510.380059
Nuclear repulsion energy	281.280547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1363	1287	277.58
2	A'	1273	1202	318.33
3	A'	1016	959	7.46
4	A'	909	859	1.86
5	A'	694	655	11.58
6	A'	597	564	3.68
7	A'	446	421	0.39
8	A'	267	252	0.92
9	A"	1320	1247	326.43
10	A"	618	584	5.40
11	A"	436	412	0.02
12	A"	146	138	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.320	0.200	0.000
O2	-1.060	0.336	0.000
F3	-1.517	-1.007	0.000
F4	0.749	1.443	0.000
F5	0.749	-0.434	1.069
F6	0.749	-0.434	-1.069

	C1	O2	F3	F4	F5	F6
C1		1.3871	2.1985	1.3149	1.3152	1.3152
O2	1.3871		1.4180	2.1213	2.2382	2.2382
F3	2.1985	1.4180		3.3374	2.5704	2.5704
F4	1.3149	2.1213	3.3374		2.1607	2.1607
F5	1.3152	2.2382	2.5704	2.1607		2.1388
F6	1.3152	2.2382	2.5704	2.1607	2.1388

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	103.200	O2	C1	F4	103.423
O2	C1	F5	111.806	O2	C1	F6	111.806
F4	C1	F5	110.474	F4	C1	F6	110.474
F5	C1	F6	108.795

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: MP2/6-31G(2df,p)

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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HF vs MP2 Bad vib. Calc. vs exp. 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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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)