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	hartrees
Energy at 0K	-512.300812
Energy at 298.15K	-512.303095
HF Energy	-512.300812
Nuclear repulsion energy	276.288774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	854	848	4.13
2	A'	653	648	9.54
3	A'	557	553	2.21
4	A'	416	413	0.43
5	A'	244	242	1.01
6	A"	1183	1175	357.83
7	A"	578	574	2.36
8	A"	408	405	0.00
9	A"	131	130	0.01
10	A'	1223	1215	299.81
11	A'	1134	1126	303.45
12	A'	944	937	17.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.330	0.191	0.000
O2	-1.061	0.352	0.000
F3	-1.590	-0.990	0.000
F4	0.771	1.456	0.000
F5	0.771	-0.453	1.085
F6	0.771	-0.453	-1.085

	C1	O2	F3	F4	F5	F6
C1		1.4006	2.2547	1.3391	1.3370	1.3370
O2	1.4006		1.4425	2.1388	2.2767	2.2767
F3	2.2547	1.4425		3.3995	2.6539	2.6539
F4	1.3391	2.1388	3.3995		2.1958	2.1958
F5	1.3370	2.2767	2.6539	2.1958		2.1708
F6	1.3370	2.2767	2.6539	2.1958	2.1708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.926	O2	C1	F4	102.616
O2	C1	F5	112.516	O2	C1	F6	112.516
F4	C1	F5	110.272	F4	C1	F6	110.272
F5	C1	F6	108.553

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: PBEPBE/cc-pVTZ

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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Number	Element	Mulliken
1	C	0.430
2	O	-0.041
3	F	-0.084
4	F	-0.095
5	F	-0.106
6	F	-0.106

	x	y	z	Total
	0.354	0.221	0.000	0.417
CHELPG
AIM
ESP

	x	y	z
x	3.546	0.617	0.000
y	0.617	3.671	0.000
z	0.000	0.000	2.785

<r²>	121.582
(<r²>)^1/2	11.026

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)