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	hartrees
Energy at 0K	-511.706852
Energy at 298.15K	-511.709382
HF Energy	-510.550011
Nuclear repulsion energy	280.002605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1356	1295	324.12
2	A'	1277	1219	382.56
3	A'	1018	972	14.42
4	A'	910	869	3.84
5	A'	702	670	14.81
6	A'	601	574	4.80
7	A'	448	428	0.57
8	A'	268	256	1.73
9	A"	1314	1254	405.11
10	A"	628	600	6.29
11	A"	444	424
12	A"	139	133	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.203	0.000
O2	-1.063	0.327	0.000
F3	-1.542	-1.011	0.000
F4	0.757	1.446	0.000
F5	0.757	-0.431	1.072
F6	0.757	-0.431	-1.072

	C1	O2	F3	F4	F5	F6
C1		1.3909	2.2244	1.3177	1.3193	1.3193
O2	1.3909		1.4216	2.1370	2.2449	2.2449
F3	2.2244	1.4216		3.3655	2.6029	2.6029
F4	1.3177	2.1370	3.3655		2.1616	2.1616
F5	1.3193	2.2449	2.6029	2.1616		2.1449
F6	1.3193	2.2449	2.6029	2.1616	2.1449

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.534	O2	C1	F4	104.146
O2	C1	F5	111.824	O2	C1	F6	111.824
F4	C1	F5	110.114	F4	C1	F6	110.114
F5	C1	F6	108.758

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: CCSD/TZVP

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/TZVP

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)