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	hartrees
Energy at 0K	-511.438294
Energy at 298.15K	-511.440773
HF Energy	-510.375218
Nuclear repulsion energy	278.710207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1346	1282	342.06
2	A'	1270	1210	389.01
3	A'	972	926	6.06
4	A'	890	848	2.18
5	A'	688	656	13.44
6	A'	591	563	4.57
7	A'	441	420	0.52
8	A'	264	252	1.40
9	A"	1305	1243	418.67
10	A"	616	587	6.44
11	A"	435	415	0.01
12	A"	142	135	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.200	0.000
O2	-1.063	0.341	0.000
F3	-1.546	-1.012	0.000
F4	0.759	1.452	0.000
F5	0.759	-0.439	1.078
F6	0.759	-0.439	-1.078

	C1	O2	F3	F4	F5	F6
C1		1.3917	2.2262	1.3264	1.3269	1.3269
O2	1.3917		1.4365	2.1335	2.2556	2.2556
F3	2.2262	1.4365		3.3737	2.6077	2.6077
F4	1.3264	2.1335	3.3737		2.1768	2.1768
F5	1.3269	2.2556	2.6077	2.1768		2.1557
F6	1.3269	2.2556	2.6077	2.1768	2.1557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	103.824	O2	C1	F4	103.401
O2	C1	F5	112.110	O2	C1	F6	112.110
F4	C1	F5	110.254	F4	C1	F6	110.254
F5	C1	F6	108.643

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)