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	hartrees
Energy at 0K	-508.299493
Energy at 298.15K	-508.301787
HF Energy	-507.602051
Nuclear repulsion energy	272.223135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1373	1310	249.06
2	A'	1226	1171	346.58
3	A'	1012	966	1.26
4	A'	840	802	4.20
5	A'	643	614	15.36
6	A'	561	536	10.52
7	A'	415	396	0.51
8	A'	243	231	1.62
9	A"	1353	1291	336.38
10	A"	585	559	15.33
11	A"	409	390	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	-1.538	-1.081	0.000
F4	0.768	1.495	0.000
F5	0.768	-0.437	1.103
F6	0.768	-0.437	-1.103

	C1	O2	F3	F4	F5	F6
C1		1.4313	2.2650	1.3570	1.3554	1.3554
O2	1.4313		1.5029	2.1887	2.3119	2.3119
F3	2.2650	1.5029		3.4565	2.6353	2.6353
F4	1.3570	2.1887	3.4565		2.2240	2.2240
F5	1.3554	2.3119	2.6353	2.2240		2.2050
F6	1.3554	2.3119	2.6353	2.2240	2.2050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	101.026	O2	C1	F4	103.401
O2	C1	F5	112.089	O2	C1	F6	112.089
F4	C1	F5	110.156	F4	C1	F6	110.156
F5	C1	F6	108.859

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)