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	hartrees
Energy at 0K	-511.943519
Energy at 298.15K	-511.946075
HF Energy	-510.552239
Nuclear repulsion energy	281.217406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1373	1292	304.51
2	A'	1296	1219	357.91
3	A'	1048	986	18.15
4	A'	921	866	3.21
5	A'	706	664	12.87
6	A'	603	567	4.42
7	A'	450	424	0.52
8	A'	270	254	1.32
9	A"	1330	1252	372.36
10	A"	628	591	5.95
11	A"	444	417	0.00
12	A"	143	135	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.200	0.000
O2	-1.059	0.327	0.000
F3	-1.535	-0.999	0.000
F4	0.754	1.440	0.000
F5	0.754	-0.432	1.069
F6	0.754	-0.432	-1.069

	C1	O2	F3	F4	F5	F6
C1		1.3862	2.2094	1.3140	1.3149	1.3149
O2	1.3862		1.4086	2.1277	2.2377	2.2377
F3	2.2094	1.4086		3.3449	2.5891	2.5891
F4	1.3140	2.1277	3.3449		2.1561	2.1561
F5	1.3149	2.2377	2.5891	2.1561		2.1375
F6	1.3149	2.2377	2.5891	2.1561	2.1375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.466	O2	C1	F4	103.966
O2	C1	F5	111.846	O2	C1	F6	111.846
F4	C1	F5	110.196	F4	C1	F6	110.196
F5	C1	F6	108.732

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: CCSD/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: CCSD/cc-pVTZ

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)