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	hartrees
Energy at 0K	-116.531077
Energy at 298.15K	-116.533793
HF Energy	-116.531077
Nuclear repulsion energy	160.995080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1476	1333	361.71
2	A'	1416	1279	385.50
3	A'	1223	1105	102.59
4	A'	984	889	4.17
5	A'	753	680	16.72
6	A'	635	574	6.74
7	A'	478	432	1.20
8	A'	290	262	2.38
9	A"	1428	1290	456.76
10	A"	661	597	9.29
11	A"	469	423	0.00
12	A"	147	133	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.320	0.196	0.000
O2	-1.054	0.308	0.000
F3	-1.534	-0.972	0.000
F4	0.753	1.429	0.000
F5	0.753	-0.431	1.064
F6	0.753	-0.431	-1.064

	C1	O2	F3	F4	F5	F6
C1		1.3792	2.1917	1.3064	1.3082	1.3082
O2	1.3792		1.3663	2.1267	2.2231	2.2231
F3	2.1917	1.3663		3.3156	2.5797	2.5797
F4	1.3064	2.1267	3.3156		2.1423	2.1423
F5	1.3082	2.2231	2.5797	2.1423		2.1274
F6	1.3082	2.2231	2.5797	2.1423	2.1274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	105.934	O2	C1	F4	104.696
O2	C1	F5	111.602	O2	C1	F6	111.602
F4	C1	F5	110.043	F4	C1	F6	110.043
F5	C1	F6	108.804

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: HF/CEP-121G*

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	0.778
2	O	-0.001
3	F	-0.158
4	F	-0.199
5	F	-0.210
6	F	-0.210

	x	y	z	Total
	0.290	0.218	0.000	0.363
CHELPG
AIM
ESP

	x	y	z
x	2.821	0.546	0.000
y	0.546	3.190	0.000
z	0.000	0.000	2.311

<r²>	94.840
(<r²>)^1/2	9.739

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)