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	hartrees
Energy at 0K	-510.781953
Energy at 298.15K	-510.784266
HF Energy	-510.169037
Nuclear repulsion energy	271.615478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1353	1269	248.26
2	A'	1265	1187	374.30
3	A'	1009	946	8.62
4	A'	865	811	3.16
5	A'	654	613	18.54
6	A'	558	523	12.72
7	A'	417	392	1.83
8	A'	250	234	2.56
9	A"	1321	1239	362.35
10	A"	587	550	17.11
11	A"	406	381	0.00
12	A"	126	118	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.212	0.000
O2	-1.087	0.337	0.000
F3	-1.581	-1.052	0.000
F4	0.777	1.497	0.000
F5	0.777	-0.443	1.109
F6	0.777	-0.443	-1.109

	C1	O2	F3	F4	F5	F6
C1		1.4143	2.2844	1.3634	1.3655	1.3655
O2	1.4143		1.4749	2.1952	2.3048	2.3048
F3	2.2844	1.4749		3.4726	2.6761	2.6761
F4	1.3634	2.1952	3.4726		2.2341	2.2341
F5	1.3655	2.3048	2.6761	2.2341		2.2171
F6	1.3655	2.3048	2.6761	2.2341	2.2171

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.476	O2	C1	F4	104.409
O2	C1	F5	112.009	O2	C1	F6	112.009
F4	C1	F5	109.905	F4	C1	F6	109.905
F5	C1	F6	108.548

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

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

using model chemistry: CISD/6-31G

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)