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	hartrees
Energy at 0K	-512.081913
Energy at 298.15K	-512.084384
HF Energy	-510.548976
Nuclear repulsion energy	279.822746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	1323	1274
2	A'	1247	1201
3	A'	963	927
4	A'	885	853
5	A'	686	661
6	A'	589	567
7	A'	439	423
8	A'	262	252
9	A"	1287	1239
10	A"	614	592
11	A"	435	419
12	A"	143	138

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.200	0.000
O2	-1.062	0.338	0.000
F3	-1.538	-1.011	0.000
F4	0.756	1.447	0.000
F5	0.756	-0.435	1.073
F6	0.756	-0.435	-1.073

	C1	O2	F3	F4	F5	F6
C1		1.3903	2.2192	1.3208	1.3197	1.3197
O2	1.3903		1.4313	2.1289	2.2474	2.2474
F3	2.2192	1.4313		3.3623	2.5969	2.5969
F4	1.3208	2.1289	3.3623		2.1661	2.1661
F5	1.3197	2.2474	2.5969	2.1661		2.1455
F6	1.3197	2.2474	2.5969	2.1661	2.1455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	103.715	O2	C1	F4	103.461
O2	C1	F5	112.030	O2	C1	F6	112.030
F4	C1	F5	110.242	F4	C1	F6	110.242
F5	C1	F6	108.760

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: MP4=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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HF vs MP2 Bad vib. Calc. vs exp. 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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: MP4=FULL/cc-pVTZ

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)