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	hartrees
Energy at 0K	-512.089039
Energy at 298.15K	-512.091263
HF Energy	-512.089039
Nuclear repulsion energy	276.029479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	860	848	2.83
2	A'	648	639	9.72
3	A'	556	548	2.73
4	A'	414	408	0.37
5	A'	243	239	0.92
6	A"	1235	1217	345.43
7	A"	575	567	3.48
8	A"	402	396	0.01
9	A"	119	117	0.01
10	A'	1269	1251	284.53
11	A'	1168	1151	298.26
12	A'	947	934	12.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.327	0.193	0.000
O2	-1.064	0.355	0.000
F3	-1.575	-1.001	0.000
F4	0.767	1.462	0.000
F5	0.767	-0.452	1.089
F6	0.767	-0.452	-1.089

	C1	O2	F3	F4	F5	F6
C1		1.4005	2.2463	1.3424	1.3402	1.3402
O2	1.4005		1.4488	2.1400	2.2782	2.2782
F3	2.2463	1.4488		3.3989	2.6407	2.6407
F4	1.3424	2.1400	3.3989		2.2021	2.2021
F5	1.3402	2.2782	2.6407	2.2021		2.1774
F6	1.3402	2.2782	2.6407	2.2021	2.1774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.050	O2	C1	F4	102.534
O2	C1	F5	112.435	O2	C1	F6	112.435
F4	C1	F5	110.341	F4	C1	F6	110.341
F5	C1	F6	108.653

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: PBEPBE/6-31G*

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	0.884
2	O	-0.156
3	F	-0.112
4	F	-0.207
5	F	-0.204
6	F	-0.204

	x	y	z	Total
	0.418	0.159	0.000	0.447
CHELPG
AIM
ESP

	x	y	z
x	3.166	0.602	0.000
y	0.602	3.290	0.000
z	0.000	0.000	2.396

<r²>	120.985
(<r²>)^1/2	10.999

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)