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	hartrees
Energy at 0K	-511.749685
Energy at 298.15K	-511.752100
HF Energy	-510.545103
Nuclear repulsion energy	277.911582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	1302	1254
2	A'	1223	1177
3	A'	930	895
4	A'	866	834
5	A'	679	654
6	A'	583	561
7	A'	433	417
8	A'	258	248
9	A"	1266	1219
10	A"	611	588
11	A"	431	415
12	A"	136	131

Atom	x (Å)	y (Å)	z (Å)
C1	0.325	0.204	0.000
O2	-1.069	0.339	0.000
F3	-1.550	-1.028	0.000
F4	0.761	1.457	0.000
F5	0.761	-0.433	1.079
F6	0.761	-0.433	-1.079

	C1	O2	F3	F4	F5	F6
C1		1.4001	2.2432	1.3265	1.3266	1.3266
O2	1.4001		1.4489	2.1447	2.2604	2.2604
F3	2.2432	1.4489		3.3934	2.6191	2.6191
F4	1.3265	2.1447	3.3934		2.1758	2.1758
F5	1.3266	2.2604	2.6191	2.1758		2.1572
F6	1.3266	2.2604	2.6191	2.1758	2.1572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	103.866	O2	C1	F4	103.698
O2	C1	F5	111.956	O2	C1	F6	111.956
F4	C1	F5	110.185	F4	C1	F6	110.185
F5	C1	F6	108.789

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: MP4/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: MP4/TZVP

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)