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	hartrees
Energy at 0K	-511.352517
Energy at 298.15K	-511.354971
HF Energy	-510.347661
Nuclear repulsion energy	278.727959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1383	1306	289.06
2	A'	1308	1235	359.04
3	A'	1007	951	9.39
4	A'	907	857	2.18
5	A'	686	648	13.57
6	A'	589	556	5.21
7	A'	440	415	0.55
8	A'	266	251	1.27
9	A"	1346	1271	361.25
10	A"	615	581	7.30
11	A"	432	408	0.00
12	A"	138	131	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.318	0.205	0.000
O2	-1.067	0.336	0.000
F3	-1.529	-1.025	0.000
F4	0.755	1.459	0.000
F5	0.755	-0.434	1.079
F6	0.755	-0.434	-1.079

	C1	O2	F3	F4	F5	F6
C1		1.3910	2.2187	1.3282	1.3284	1.3284
O2	1.3910		1.4378	2.1402	2.2538	2.2538
F3	2.2187	1.4378		3.3745	2.5946	2.5946
F4	1.3282	2.1402	3.3745		2.1790	2.1790
F5	1.3284	2.2538	2.5946	2.1790		2.1590
F6	1.3284	2.2538	2.5946	2.1790	2.1590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	103.303	O2	C1	F4	103.802
O2	C1	F5	111.925	O2	C1	F6	111.925
F4	C1	F5	110.212	F4	C1	F6	110.212
F5	C1	F6	108.701

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: CCSD/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: CCSD/6-31G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)