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	hartrees
Energy at 0K	-511.694400
Energy at 298.15K	-511.696960
HF Energy	-510.551196
Nuclear repulsion energy	280.586683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1369	1298	329.72
2	A'	1293	1226	382.39
3	A'	1053	998	14.51
4	A'	920	872	3.19
5	A'	709	672	15.04
6	A'	606	575	4.93
7	A'	453	429	0.63
8	A'	271	257	1.75
9	A"	1324	1255	407.28
10	A"	633	600	6.63
11	A"	448	424	0.00
12	A"	140	133	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.202	0.000
O2	-1.062	0.323	0.000
F3	-1.539	-1.006	0.000
F4	0.756	1.444	0.000
F5	0.756	-0.430	1.071
F6	0.756	-0.430	-1.071

	C1	O2	F3	F4	F5	F6
C1		1.3885	2.2184	1.3155	1.3176	1.3176
O2	1.3885		1.4126	2.1359	2.2408	2.2408
F3	2.2184	1.4126		3.3573	2.5978	2.5978
F4	1.3155	2.1359	3.3573		2.1582	2.1582
F5	1.3176	2.2408	2.5978	2.1582		2.1419
F6	1.3176	2.2408	2.5978	2.1582	2.1419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.736	O2	C1	F4	104.316
O2	C1	F5	111.772	O2	C1	F6	111.772
F4	C1	F5	110.092	F4	C1	F6	110.092
F5	C1	F6	108.741

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: CCD/TZVP

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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All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: CCD/TZVP

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)