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	hartrees
Energy at 0K	-512.497040
Energy at 298.15K	-512.499495
HF Energy	-512.049537
Nuclear repulsion energy	279.405718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1303	1250	306.24
2	A'	1223	1174	346.57
3	A'	1004	963	21.20
4	A'	892	855	4.27
5	A'	685	658	11.19
6	A'	586	562	3.30
7	A'	437	420	0.47
8	A'	261	250	1.23
9	A"	1263	1212	373.49
10	A"	610	585	4.22
11	A"	430	413	0.00
12	A"	137	132	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.306	0.196	0.000
O2	-1.066	0.330	0.000
F3	-1.550	-0.975	0.000
F4	0.765	1.436	0.000
F5	0.765	-0.442	1.081
F6	0.765	-0.442	-1.081

	C1	O2	F3	F4	F5	F6
C1		1.3783	2.1941	1.3222	1.3365	1.3365
O2	1.3783		1.3922	2.1387	2.2622	2.2622
F3	2.1941	1.3922		3.3422	2.6097	2.6097
F4	1.3222	2.1387	3.3422		2.1668	2.1668
F5	1.3365	2.2622	2.6097	2.1668		2.1621
F6	1.3365	2.2622	2.6097	2.1668	2.1621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.735	O2	C1	F4	104.717
O2	C1	F5	112.860	O2	C1	F6	112.860
F4	C1	F5	109.163	F4	C1	F6	109.163
F5	C1	F6	107.965

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: B2PLYP/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	0.612
2	O	-0.050
3	F	-0.104
4	F	-0.148
5	F	-0.155
6	F	-0.155

	x	y	z
x	3.227	0.543	0.000
y	0.543	3.489	0.000
z	0.000	0.000	2.626

<r²>	119.303
(<r²>)^1/2	10.923

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)