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	hartrees
Energy at 0K	-512.012299
Energy at 298.15K	-512.014909
HF Energy	-510.554013
Nuclear repulsion energy	282.646302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1391	1298	310.08
2	A'	1319	1230	364.64
3	A'	1083	1010	16.05
4	A'	939	876	2.76
5	A'	717	669	13.03
6	A'	612	571	4.66
7	A'	458	427	0.59
8	A'	274	256	1.33
9	A"	1347	1256	375.91
10	A"	638	595	6.31
11	A"	452	421	0.00
12	A"	146	136	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.319	0.200	0.000
O2	-1.054	0.321	0.000
F3	-1.526	-0.993	0.000
F4	0.750	1.435	0.000
F5	0.750	-0.430	1.064
F6	0.750	-0.430	-1.064

	C1	O2	F3	F4	F5	F6
C1		1.3780	2.1966	1.3082	1.3098	1.3098
O2	1.3780		1.3969	2.1199	2.2254	2.2254
F3	2.1966	1.3969		3.3279	2.5750	2.5750
F4	1.3082	2.1199	3.3279		2.1469	2.1469
F5	1.3098	2.2254	2.5750	2.1469		2.1289
F6	1.3098	2.2254	2.5750	2.1469	2.1289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.664	O2	C1	F4	104.187
O2	C1	F5	111.759	O2	C1	F6	111.759
F4	C1	F5	110.181	F4	C1	F6	110.181
F5	C1	F6	108.721

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: MP3=FULL/cc-pVTZ

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: MP3=FULL/cc-pVTZ

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)