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	hartrees
Energy at 0K	-512.824986
Energy at 298.15K	-512.827387
Nuclear repulsion energy	278.666926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1263	1224	306.81
2	A'	1183	1146	331.26
3	A'	1006	975	31.02
4	A'	881	854	4.97
5	A'	679	658	10.59
6	A'	577	560	2.58
7	A'	433	419	0.50
8	A'	258	250	1.10
9	A"	1219	1181	371.06
10	A"	601	582	3.16
11	A"	424	411	0.00
12	A"	133	129	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.328	0.194	0.000
O2	-1.058	0.337	0.000
F3	-1.575	-0.987	0.000
F4	0.765	1.445	0.000
F5	0.765	-0.443	1.077
F6	0.765	-0.443	-1.077

	C1	O2	F3	F4	F5	F6
C1		1.3936	2.2400	1.3254	1.3256	1.3256
O2	1.3936		1.4215	2.1336	2.2566	2.2566
F3	2.2400	1.4215		3.3755	2.6327	2.6327
F4	1.3254	2.1336	3.3755		2.1744	2.1744
F5	1.3256	2.2566	2.6327	2.1744		2.1542
F6	1.3256	2.2566	2.6327	2.1744	2.1542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	105.444	O2	C1	F4	103.361
O2	C1	F5	112.149	O2	C1	F6	112.149
F4	C1	F5	110.208	F4	C1	F6	110.208
F5	C1	F6	108.686

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: B3LYP/aug-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	1.739
2	O	-0.157
3	F	-0.192
4	F	-0.475
5	F	-0.457
6	F	-0.457

	x	y	z	Total
	0.302	0.231	0.000	0.381
CHELPG
AIM
ESP

	x	y	z
x	4.061	0.556	0.000
y	0.556	4.185	0.000
z	0.000	0.000	3.398

<r²>	120.268
(<r²>)^1/2	10.967

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)