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	hartrees
Energy at 0K	-509.788980
Energy at 298.15K	-509.791210
HF Energy	-509.788980
Nuclear repulsion energy	273.083443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1334	1283	228.46
2	A'	1184	1139	325.34
3	A'	1037	998	3.10
4	A'	841	809	4.75
5	A'	637	613	12.05
6	A'	551	530	8.30
7	A'	407	391	0.70
8	A'	234	225	1.53
9	A"	1320	1270	326.23
10	A"	573	551	11.81
11	A"	398	383	0.07
12	A"	120	115	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.328	0.203	0.000
O2	-1.084	0.360	0.000
F3	-1.566	-1.048	0.000
F4	0.770	1.483	0.000
F5	0.770	-0.445	1.099
F6	0.770	-0.445	-1.099

	C1	O2	F3	F4	F5	F6
C1		1.4203	2.2697	1.3546	1.3505	1.3505
O2	1.4203		1.4885	2.1675	2.3006	2.3006
F3	2.2697	1.4885		3.4445	2.6510	2.6510
F4	1.3546	2.1675	3.4445		2.2197	2.2197
F5	1.3505	2.3006	2.6510	2.2197		2.1986
F6	1.3505	2.3006	2.6510	2.2197	2.1986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	102.545	O2	C1	F4	102.698
O2	C1	F5	112.234	O2	C1	F6	112.234
F4	C1	F5	110.285	F4	C1	F6	110.285
F5	C1	F6	108.985

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: B3LYP/3-21G*

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	1.065
2	O	-0.235
3	F	-0.063
4	F	-0.260
5	F	-0.254
6	F	-0.254

	x	y	z	Total
	0.371	0.060	0.000	0.376
CHELPG
AIM
ESP

	x	y	z
x	2.306	0.657	0.000
y	0.657	2.766	0.000
z	0.000	0.000	1.572

<r²>	123.270
(<r²>)^1/2	11.103

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)