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	hartrees
Energy at 0K	-512.293750
Energy at 298.15K	-512.296227
HF Energy	-512.293750
Nuclear repulsion energy	280.692787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1314	1263	310.79
2	A'	1234	1187	326.27
3	A'	1062	1021	37.43
4	A'	908	873	3.93
5	A'	693	666	11.37
6	A'	588	565	3.17
7	A'	441	424	0.54
8	A'	260	250	1.08
9	A"	1266	1217	370.79
10	A"	611	587	4.00
11	A"	432	415	0.00
12	A"	136	130	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.325	0.193	0.000
O2	-1.054	0.331	0.000
F3	-1.556	-0.976	0.000
F4	0.759	1.438	0.000
F5	0.759	-0.442	1.072
F6	0.759	-0.442	-1.072

	C1	O2	F3	F4	F5	F6
C1		1.3858	2.2151	1.3179	1.3190	1.3190
O2	1.3858		1.4001	2.1241	2.2431	2.2431
F3	2.2151	1.4001		3.3446	2.6064	2.6064
F4	1.3179	2.1241	3.3446		2.1635	2.1635
F5	1.3190	2.2431	2.6064	2.1635		2.1432
F6	1.3190	2.2431	2.6064	2.1635	2.1432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	105.330	O2	C1	F4	103.534
O2	C1	F5	112.029	O2	C1	F6	112.029
F4	C1	F5	110.260	F4	C1	F6	110.260
F5	C1	F6	108.662

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: PBE1PBE/aug-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	1.079
2	O	-0.109
3	F	-0.174
4	F	-0.251
5	F	-0.273
6	F	-0.273

	x	y	z	Total
	0.271	0.200	0.000	0.337
CHELPG
AIM
ESP

	x	y	z
x	3.906	0.513	0.000
y	0.513	4.032	0.000
z	0.000	0.000	3.297

<r²>	118.570
(<r²>)^1/2	10.889

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)