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	hartrees
Energy at 0K	-512.563021
Energy at 298.15K	-512.565381
HF Energy	-512.563021
Nuclear repulsion energy	278.257887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	890	853	3.21
2	A'	674	646	10.72
3	A'	576	552	3.56
4	A'	430	412	0.49
5	A'	256	245	1.16
6	A"	1286	1232	360.62
7	A"	599	574	5.00
8	A"	421	403	0.01
9	A"	125	120	0.00
10	A'	1321	1266	289.54
11	A'	1228	1177	336.42
12	A'	1015	972	19.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.324	0.198	0.000
O2	-1.062	0.338	0.000
F3	-1.555	-1.004	0.000
F4	0.761	1.455	0.000
F5	0.761	-0.441	1.081
F6	0.761	-0.441	-1.081

	C1	O2	F3	F4	F5	F6
C1		1.3936	2.2305	1.3303	1.3297	1.3297
O2	1.3936		1.4302	2.1378	2.2585	2.2585
F3	2.2305	1.4302		3.3776	2.6167	2.6167
F4	1.3303	2.1378	3.3776		2.1825	2.1825
F5	1.3297	2.2585	2.6167	2.1825		2.1620
F6	1.3297	2.2585	2.6167	2.1825	2.1620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.349	O2	C1	F4	103.388
O2	C1	F5	112.040	O2	C1	F6	112.040
F4	C1	F5	110.263	F4	C1	F6	110.263
F5	C1	F6	108.771

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: B3LYPultrafine/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	0.988
2	O	-0.166
3	F	-0.123
4	F	-0.235
5	F	-0.232
6	F	-0.232

	x	y	z	Total
	0.379	0.159	0.000	0.410
CHELPG
AIM
ESP

	x	y	z
x	2.950	0.563	0.000
y	0.563	3.168	0.000
z	0.000	0.000	2.285

<r²>	119.505
(<r²>)^1/2	10.932

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)