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	hartrees
Energy at 0K	-510.776424
Energy at 298.15K	-510.778748
HF Energy	-510.169378
Nuclear repulsion energy	271.835105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1358	1270	250.56
2	A'	1271	1189	371.86
3	A'	1018	952	8.45
4	A'	868	812	2.94
5	A'	656	614	18.82
6	A'	559	523	12.86
7	A'	419	392	1.85
8	A'	251	234	2.55
9	A"	1325	1239	362.37
10	A"	588	550	17.33
11	A"	407	381	0.00
12	A"	127	118	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.212	0.000
O2	-1.086	0.336	0.000
F3	-1.580	-1.050	0.000
F4	0.777	1.496	0.000
F5	0.777	-0.443	1.108
F6	0.777	-0.443	-1.108

	C1	O2	F3	F4	F5	F6
C1		1.4133	2.2825	1.3624	1.3647	1.3647
O2	1.4133		1.4714	2.1946	2.3031	2.3031
F3	2.2825	1.4714		3.4696	2.6746	2.6746
F4	1.3624	2.1946	3.4696		2.2325	2.2325
F5	1.3647	2.3031	2.6746	2.2325		2.2157
F6	1.3647	2.3031	2.6746	2.2325	2.2157

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.583	O2	C1	F4	104.474
O2	C1	F5	111.990	O2	C1	F6	111.990
F4	C1	F5	109.895	F4	C1	F6	109.895
F5	C1	F6	108.539

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: CID/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: CID/6-31G

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)