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	hartrees
Energy at 0K	-511.397780
Energy at 298.15K	-511.400189
HF Energy	-510.359890
Nuclear repulsion energy	277.334972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1307	1227	330.32
2	A'	1244	1168	356.96
3	A'	978	919	11.54
4	A'	881	827	2.39
5	A'	671	630	13.79
6	A'	575	540	4.12
7	A'	431	405	0.43
8	A'	259	244	1.10
9	A"	1263	1186	391.39
10	A"	600	564	5.17
11	A"	425	399	0.00
12	A"	145	136	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.201	0.000
O2	-1.066	0.346	0.000
F3	-1.548	-1.020	0.000
F4	0.761	1.461	0.000
F5	0.761	-0.441	1.084
F6	0.761	-0.441	-1.084

	C1	O2	F3	F4	F5	F6
C1		1.3949	2.2324	1.3344	1.3346	1.3346
O2	1.3949		1.4482	2.1404	2.2659	2.2659
F3	2.2324	1.4482		3.3888	2.6157	2.6157
F4	1.3344	2.1404	3.3888		2.1893	2.1893
F5	1.3346	2.2659	2.6157	2.1893		2.1680
F6	1.3346	2.2659	2.6157	2.1893	2.1680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	103.465	O2	C1	F4	103.279
O2	C1	F5	112.208	O2	C1	F6	112.208
F4	C1	F5	110.222	F4	C1	F6	110.222
F5	C1	F6	108.626

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)