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	hartrees
Energy at 0K	-510.972873
Energy at 298.15K	-510.974795
HF Energy	-510.282614
Nuclear repulsion energy	264.545224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1138	1096	275.37
2	A'	1079	1039	323.41
3	A'	866	834	4.21
4	A'	754	726	2.03
5	A'	588	567	15.46
6	A'	503	484	8.53
7	A'	375	362	0.88
8	A'	226	218	1.98
9	A"	1101	1060	366.39
10	A"	526	506	9.91
11	A"	364	351	0.00
12	A"	113	109	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.332	0.211	0.000
O2	-1.115	0.365	0.000
F3	-1.636	-1.072	0.000
F4	0.802	1.525	0.000
F5	0.802	-0.460	1.133
F6	0.802	-0.460	-1.133

	C1	O2	F3	F4	F5	F6
C1		1.4554	2.3490	1.3956	1.3981	1.3981
O2	1.4554		1.5281	2.2411	2.3748	2.3748
F3	2.3490	1.5281		3.5620	2.7570	2.7570
F4	1.3956	2.2411	3.5620		2.2855	2.2855
F5	1.3981	2.3748	2.7570	2.2855		2.2659
F6	1.3981	2.3748	2.7570	2.2855	2.2659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	103.852	O2	C1	F4	103.624
O2	C1	F5	112.646	O2	C1	F6	112.646
F4	C1	F5	109.789	F4	C1	F6	109.789
F5	C1	F6	108.259

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)