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	hartrees
Energy at 0K	-512.444872
Energy at 298.15K	-512.447420
HF Energy	-512.444872
Nuclear repulsion energy	281.174589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	930	930	3.28
2	A'	704	704	13.81
3	A'	599	599	5.17
4	A'	450	450	0.82
5	A'	273	273	1.65
6	A"	1334	1334	419.94
7	A"	620	620	7.60
8	A"	440	440	0.00
9	A"	141	141	0.00
10	A'	1382	1382	337.68
11	A'	1302	1302	382.64
12	A'	1093	1093	32.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.318	0.202	0.000
O2	-1.062	0.321	0.000
F3	-1.522	-0.998	0.000
F4	0.752	1.446	0.000
F5	0.752	-0.434	1.073
F6	0.752	-0.434	-1.073

	C1	O2	F3	F4	F5	F6
C1		1.3853	2.1970	1.3180	1.3199	1.3199
O2	1.3853		1.3972	2.1347	2.2383	2.2383
F3	2.1970	1.3972		3.3388	2.5771	2.5771
F4	1.3180	2.1347	3.3388		2.1642	2.1642
F5	1.3199	2.2383	2.5771	2.1642		2.1454
F6	1.3199	2.2383	2.5771	2.1642	2.1454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.290	O2	C1	F4	104.276
O2	C1	F5	111.644	O2	C1	F6	111.644
F4	C1	F5	110.255	F4	C1	F6	110.255
F5	C1	F6	108.723

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: M06-2X/cc-pVDZ

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	0.619
2	O	-0.093
3	F	-0.097
4	F	-0.140
5	F	-0.144
6	F	-0.144

	x	y	z	Total
	0.330	0.194	0.000	0.383
CHELPG
AIM
ESP

	x	y	z
x	2.528	0.515	0.000
y	0.515	2.900	0.000
z	0.000	0.000	1.996

<r²>	117.676
(<r²>)^1/2	10.848

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: M06-2X/cc-pVDZ

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)