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	hartrees
Energy at 0K	-512.574768
Energy at 298.15K	-512.577244
HF Energy	-512.574768
Nuclear repulsion energy	280.384213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1325	1267	343.19
2	A'	1247	1193	379.31
3	A'	1029	984	28.49
4	A'	906	867	5.05
5	A'	695	665	12.80
6	A'	591	566	4.04
7	A'	444	425	0.72
8	A'	265	253	1.81
9	A"	1279	1223	430.90
10	A"	614	588	5.51
11	A"	435	416	0.01
12	A"	130	125	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.306	0.193	0.000
O2	-1.061	0.327	0.000
F3	-1.551	-0.962	0.000
F4	0.763	1.429	0.000
F5	0.763	-0.443	1.079
F6	0.763	-0.443	-1.079

	C1	O2	F3	F4	F5	F6
C1		1.3735	2.1874	1.3186	1.3330	1.3330
O2	1.3735		1.3801	2.1309	2.2548	2.2548
F3	2.1874	1.3801		3.3285	2.6059	2.6059
F4	1.3186	2.1309	3.3285		2.1612	2.1612
F5	1.3330	2.2548	2.6059	2.1612		2.1576
F6	1.3330	2.2548	2.6059	2.1612	2.1576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	105.200	O2	C1	F4	104.645
O2	C1	F5	112.828	O2	C1	F6	112.828
F4	C1	F5	109.185	F4	C1	F6	109.185
F5	C1	F6	108.055

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: wB97X-D/6-311G**

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	0.705
2	O	-0.101
3	F	-0.114
4	F	-0.161
5	F	-0.164
6	F	-0.164

	x	y	z	Total
	0.359	0.191	0.000	0.407
CHELPG
AIM
ESP

	x	y	z
x	2.733	0.548	0.000
y	0.548	3.031	0.000
z	0.000	0.000	2.138

<r²>	118.714
(<r²>)^1/2	10.896

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)