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	hartrees
Energy at 0K	-510.597099
Energy at 298.15K	-510.599882
Nuclear repulsion energy	286.126395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1470	1336	340.94
2	A'	1414	1284	362.14
3	A'	1227	1115	97.97
4	A'	995	904	4.17
5	A'	768	697	14.79
6	A'	648	589	5.48
7	A'	488	444	0.89
8	A'	294	268	1.85
9	A"	1420	1290	420.61
10	A"	676	614	7.54
11	A"	480	436	0.00
12	A"	151	137	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.319	0.194	0.000
O2	-1.043	0.302	0.000
F3	-1.526	-0.959	0.000
F4	0.747	1.415	0.000
F5	0.747	-0.427	1.053
F6	0.747	-0.427	-1.053

	C1	O2	F3	F4	F5	F6
C1		1.3668	2.1759	1.2931	1.2952	1.2952
O2	1.3668		1.3508	2.1072	2.2011	2.2011
F3	2.1759	1.3508		3.2861	2.5606	2.5606
F4	1.2931	2.1072	3.2861		2.1214	2.1214
F5	1.2952	2.2011	2.5606	2.1214		2.1065
F6	1.2952	2.2011	2.5606	2.1214	2.1065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	106.386	O2	C1	F4	104.753
O2	C1	F5	111.524	O2	C1	F6	111.524
F4	C1	F5	110.090	F4	C1	F6	110.090
F5	C1	F6	108.814

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: HF/cc-pVQZ

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	0.877
2	O	-0.082
3	F	-0.112
4	F	-0.224
5	F	-0.229
6	F	-0.229

	x	y	z	Total
	0.250	0.199	0.000	0.320
CHELPG
AIM
ESP

	x	y	z
x	3.111	0.502	0.000
y	0.502	3.386	0.000
z	0.000	0.000	2.603

<r²>	114.928
(<r²>)^1/2	10.720

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: HF/cc-pVQZ

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)