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	hartrees
Energy at 0K	-512.822123
Energy at 298.15K	-512.824528
Nuclear repulsion energy	278.721295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1266	1227	302.54
2	A'	1186	1149	330.64
3	A'	1007	976	29.57
4	A'	882	854	4.89
5	A'	679	657	10.59
6	A'	578	560	2.71
7	A'	433	419	0.51
8	A'	258	250	1.15
9	A"	1223	1185	368.41
10	A"	601	582	3.26
11	A"	424	411	0.00
12	A"	134	129	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.328	0.194	0.000
O2	-1.058	0.337	0.000
F3	-1.573	-0.988	0.000
F4	0.765	1.446	0.000
F5	0.765	-0.443	1.077
F6	0.765	-0.443	-1.077

	C1	O2	F3	F4	F5	F6
C1		1.3931	2.2388	1.3254	1.3255	1.3255
O2	1.3931		1.4216	2.1334	2.2561	2.2561
F3	2.2388	1.4216		3.3748	2.6311	2.6311
F4	1.3254	2.1334	3.3748		2.1742	2.1742
F5	1.3255	2.2561	2.6311	2.1742		2.1539
F6	1.3255	2.2561	2.6311	2.1742	2.1539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	105.378	O2	C1	F4	103.373
O2	C1	F5	112.149	O2	C1	F6	112.149
F4	C1	F5	110.207	F4	C1	F6	110.207
F5	C1	F6	108.679

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: B3LYP/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	0.720
2	O	-0.070
3	F	-0.097
4	F	-0.181
5	F	-0.187
6	F	-0.187

	x	y	z	Total
	0.298	0.219	0.000	0.370
CHELPG
AIM
ESP

	x	y	z
x	3.661	0.570	0.000
y	0.570	3.831	0.000
z	0.000	0.000	3.001

<r²>	120.096
(<r²>)^1/2	10.959

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: B3LYP/cc-pVQZ

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)