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	hartrees
Energy at 0K	-117.019705
Energy at 298.15K	-117.021673
HF Energy	-116.326013
Nuclear repulsion energy	149.959844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1141	1113	275.28
2	A'	1091	1065	322.39
3	A'	870	849	3.83
4	A'	749	731	2.72
5	A'	584	570	14.85
6	A'	499	487	7.81
7	A'	375	366	0.85
8	A'	226	221	1.94
9	A"	1105	1078	369.04
10	A"	521	508	8.15
11	A"	364	355	0.00
12	A"	118	115	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.333	0.211	0.000
O2	-1.119	0.364	0.000
F3	-1.640	-1.070	0.000
F4	0.804	1.527	0.000
F5	0.804	-0.461	1.136
F6	0.804	-0.461	-1.136

	C1	O2	F3	F4	F5	F6
C1		1.4600	2.3529	1.3980	1.4014	1.4014
O2	1.4600		1.5261	2.2473	2.3810	2.3810
F3	2.3529	1.5261		3.5668	2.7634	2.7634
F4	1.3980	2.2473	3.5668		2.2902	2.2902
F5	1.4014	2.3810	2.7634	2.2902		2.2714
F6	1.4014	2.3810	2.7634	2.2902	2.2714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	103.968	O2	C1	F4	103.665
O2	C1	F5	112.617	O2	C1	F6	112.617
F4	C1	F5	109.791	F4	C1	F6	109.791
F5	C1	F6	108.275

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: MP2/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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All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: MP2/CEP-121G

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)