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	hartrees
Energy at 0K	-509.357079
Energy at 298.15K	-509.359361
HF Energy	-509.357079
Nuclear repulsion energy	274.601021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	862	827	4.27
2	A'	648	622	13.37
3	A'	559	537	9.27
4	A'	413	397	0.85
5	A'	236	227	1.63
6	A"	1352	1298	335.84
7	A"	582	559	13.19
8	A"	404	388	0.06
9	A"	121	116	0.00
10	A'	1369	1314	235.09
11	A'	1221	1172	336.85
12	A'	1068	1025	4.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.325	0.202	0.000
O2	-1.078	0.356	0.000
F3	-1.556	-1.040	0.000
F4	0.766	1.476	0.000
F5	0.766	-0.444	1.094
F6	0.766	-0.444	-1.094

	C1	O2	F3	F4	F5	F6
C1		1.4116	2.2545	1.3478	1.3446	1.3446
O2	1.4116		1.4756	2.1569	2.2881	2.2881
F3	2.2545	1.4756		3.4235	2.6354	2.6354
F4	1.3478	2.1569	3.4235		2.2093	2.2093
F5	1.3446	2.2881	2.6354	2.2093		2.1885
F6	1.3446	2.2881	2.6354	2.2093	2.1885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	102.657	O2	C1	F4	102.797
O2	C1	F5	112.209	O2	C1	F6	112.209
F4	C1	F5	110.285	F4	C1	F6	110.285
F5	C1	F6	108.943

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: HSEh1PBE/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	1.097
2	O	-0.244
3	F	-0.062
4	F	-0.268
5	F	-0.262
6	F	-0.262

	x	y	z	Total
	0.354	0.043	0.000	0.357
CHELPG
AIM
ESP

	x	y	z
x	2.244	0.637	0.000
y	0.637	2.716	0.000
z	0.000	0.000	1.546

<r²>	122.170
(<r²>)^1/2	11.053

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)