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	hartrees
Energy at 0K	-508.310464
Energy at 298.15K	-508.312749
HF Energy	-507.602098
Nuclear repulsion energy	272.252236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1373	1302	248.94
2	A'	1227	1163	346.44
3	A'	1012	959	1.25
4	A'	840	797	4.19
5	A'	643	610	15.37
6	A'	562	532	10.52
7	A'	415	394	0.51
8	A'	243	230	1.62
9	A"	1354	1283	336.29
10	A"	585	555	15.33
11	A"	409	388	0.09
12	A"	122	116	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.213	0.000
O2	-1.102	0.358	0.000
F3	-1.537	-1.081	0.000
F4	0.768	1.494	0.000
F5	0.768	-0.437	1.102
F6	0.768	-0.437	-1.102

	C1	O2	F3	F4	F5	F6
C1		1.4311	2.2647	1.3568	1.3553	1.3553
O2	1.4311		1.5028	2.1884	2.3116	2.3116
F3	2.2647	1.5028		3.4562	2.6349	2.6349
F4	1.3568	2.1884	3.4562		2.2238	2.2238
F5	1.3553	2.3116	2.6349	2.2238		2.2048
F6	1.3553	2.3116	2.6349	2.2238	2.2048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	101.025	O2	C1	F4	103.404
O2	C1	F5	112.089	O2	C1	F6	112.089
F4	C1	F5	110.155	F4	C1	F6	110.155
F5	C1	F6	108.858

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: MP2=FULL/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)