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	hartrees
Energy at 0K	-512.170420
Energy at 298.15K	-512.172810
HF Energy	-511.843631
Nuclear repulsion energy	278.555178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1341	1273	291.81
2	A'	1255	1192	348.31
3	A'	1001	951	14.12
4	A'	894	849	2.87
5	A'	678	643	11.77
6	A'	581	552	4.06
7	A'	434	412	0.47
8	A'	260	247	1.18
9	A"	1306	1240	363.11
10	A"	605	574	5.76
11	A"	425	403	0.01
12	A"	129	122	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.201	0.000
O2	-1.064	0.339	0.000
F3	-1.541	-1.015	0.000
F4	0.758	1.456	0.000
F5	0.758	-0.438	1.080
F6	0.758	-0.438	-1.080

	C1	O2	F3	F4	F5	F6
C1		1.3920	2.2237	1.3292	1.3284	1.3284
O2	1.3920		1.4355	2.1373	2.2557	2.2557
F3	2.2237	1.4355		3.3752	2.6039	2.6039
F4	1.3292	2.1373	3.3752		2.1806	2.1806
F5	1.3284	2.2557	2.6039	2.1806		2.1592
F6	1.3284	2.2557	2.6039	2.1806	2.1592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	103.707	O2	C1	F4	103.500
O2	C1	F5	112.004	O2	C1	F6	112.004
F4	C1	F5	110.272	F4	C1	F6	110.272
F5	C1	F6	108.717

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: B2PLYP/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	1.161
2	O	-0.184
3	F	-0.138
4	F	-0.282
5	F	-0.279
6	F	-0.279

	x	y	z
x	2.894	0.539	0.000
y	0.539	3.162	0.000
z	0.000	0.000	2.276

<r²>	119.309
(<r²>)^1/2	10.923

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)