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	hartrees
Energy at 0K	-509.598448
Energy at 298.15K	-509.600854
HF Energy	-509.598448
Nuclear repulsion energy	275.465670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	886	850	3.68
2	A'	664	636	15.84
3	A'	571	547	11.10
4	A'	424	406	1.08
5	A'	248	237	1.93
6	A"	1397	1340	335.87
7	A"	598	573	16.05
8	A"	419	402	0.04
9	A"	135	130	0.01
10	A'	1420	1361	236.49
11	A'	1274	1222	345.08
12	A'	1139	1092	12.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.319	0.211	0.000
O2	-1.088	0.340	0.000
F3	-1.520	-1.057	0.000
F4	0.758	1.483	0.000
F5	0.758	-0.434	1.094
F6	0.758	-0.434	-1.094

	C1	O2	F3	F4	F5	F6
C1		1.4129	2.2340	1.3451	1.3439	1.3439
O2	1.4129		1.4631	2.1710	2.2815	2.2815
F3	2.2340	1.4631		3.4120	2.6028	2.6028
F4	1.3451	2.1710	3.4120		2.2070	2.2070
F5	1.3439	2.2815	2.6028	2.2070		2.1876
F6	1.3439	2.2815	2.6028	2.2070	2.1876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	101.924	O2	C1	F4	103.816
O2	C1	F5	111.681	O2	C1	F6	111.681
F4	C1	F5	110.322	F4	C1	F6	110.322
F5	C1	F6	108.950

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: M06-2X/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	1.145
2	O	-0.247
3	F	-0.067
4	F	-0.281
5	F	-0.275
6	F	-0.275

	x	y	z	Total
	0.320	0.071	0.000	0.327
CHELPG
AIM
ESP

	x	y	z
x	2.081	0.574	0.000
y	0.574	2.659	0.000
z	0.000	0.000	1.491

<r²>	121.498
(<r²>)^1/2	11.023

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: M06-2X/3-21G

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)