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	hartrees
Energy at 0K	-508.325681
Energy at 298.15K	-508.327897
HF Energy	-507.598505
Nuclear repulsion energy	270.975665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	1354	1313
2	A'	1203	1167
3	A'	934	906
4	A'	817	792
5	A'	628	609
6	A'	550	533
7	A'	404	392
8	A'	236	229
9	A"	1338	1298
10	A"	574	557
11	A"	402	390
12	A"	119	116

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.217	0.000
O2	-1.110	0.361	0.000
F3	-1.536	-1.102	0.000
F4	0.769	1.503	0.000
F5	0.769	-0.434	1.106
F6	0.769	-0.434	-1.106

	C1	O2	F3	F4	F5	F6
C1		1.4393	2.2782	1.3615	1.3591	1.3591
O2	1.4393		1.5234	2.1991	2.3210	2.3210
F3	2.2782	1.5234		3.4782	2.6423	2.6423
F4	1.3615	2.1991	3.4782		2.2305	2.2305
F5	1.3591	2.3210	2.6423	2.2305		2.2121
F6	1.3591	2.3210	2.6423	2.2305	2.2121

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	100.485	O2	C1	F4	103.440
O2	C1	F5	112.043	O2	C1	F6	112.043
F4	C1	F5	110.141	F4	C1	F6	110.141
F5	C1	F6	108.936

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: MP4/3-21G

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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HF vs MP2 Bad vib. Calc. vs exp. 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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: MP4/3-21G

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)