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	hartrees
Energy at 0K	-512.394289
Energy at 298.15K	-512.396794
HF Energy	-512.394289
Nuclear repulsion energy	281.112574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1397	1323	302.22
2	A'	1312	1242	353.90
3	A'	1115	1056	32.85
4	A'	935	885	2.55
5	A'	701	664	12.57
6	A'	596	564	4.93
7	A'	447	423	0.72
8	A'	271	257	1.30
9	A"	1353	1281	371.40
10	A"	618	585	7.33
11	A"	436	413	0.01
12	A"	137	130	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.317	0.203	0.000
O2	-1.064	0.320	0.000
F3	-1.516	-1.004	0.000
F4	0.750	1.449	0.000
F5	0.750	-0.433	1.073
F6	0.750	-0.433	-1.073

	C1	O2	F3	F4	F5	F6
C1		1.3856	2.1943	1.3193	1.3206	1.3206
O2	1.3856		1.3992	2.1364	2.2382	2.2382
F3	2.1943	1.3992		3.3393	2.5715	2.5715
F4	1.3193	2.1364	3.3393		2.1664	2.1664
F5	1.3206	2.2382	2.5715	2.1664		2.1467
F6	1.3206	2.2382	2.5715	2.1664	2.1467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	103.988	O2	C1	F4	104.311
O2	C1	F5	111.575	O2	C1	F6	111.575
F4	C1	F5	110.298	F4	C1	F6	110.298
F5	C1	F6	108.741

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: M06-2X/6-31G*

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	1.033
2	O	-0.173
3	F	-0.125
4	F	-0.246
5	F	-0.245
6	F	-0.245

	x	y	z	Total
	0.338	0.136	0.000	0.364
CHELPG
AIM
ESP

	x	y	z
x	2.785	0.494	0.000
y	0.494	3.056	0.000
z	0.000	0.000	2.230

<r²>	117.391
(<r²>)^1/2	10.835

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)