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	hartrees
Energy at 0K	-512.754832
Energy at 298.15K	-512.757017
HF Energy	-512.754832
Nuclear repulsion energy	273.334746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1168	1165	317.49
2	A'	1080	1077	330.21
3	A'	888	886	14.95
4	A'	822	820	5.88
5	A'	636	634	10.06
6	A'	546	544	1.91
7	A'	406	405	0.50
8	A'	240	239	1.42
9	A"	1135	1132	396.92
10	A"	569	567	1.87
11	A"	402	401	0.00
12	A"	125	124	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.337	0.193	0.000
O2	-1.066	0.358	0.000
F3	-1.621	-1.007	0.000
F4	0.781	1.468	0.000
F5	0.781	-0.454	1.094
F6	0.781	-0.454	-1.094

	C1	O2	F3	F4	F5	F6
C1		1.4125	2.2965	1.3495	1.3467	1.3467
O2	1.4125		1.4739	2.1547	2.2956	2.2956
F3	2.2965	1.4739		3.4489	2.6972	2.6972
F4	1.3495	2.1547	3.4489		2.2112	2.2112
F5	1.3467	2.2956	2.6972	2.2112		2.1883
F6	1.3467	2.2956	2.6972	2.2112	2.1883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	105.413	O2	C1	F4	102.520
O2	C1	F5	112.581	O2	C1	F6	112.581
F4	C1	F5	110.185	F4	C1	F6	110.185
F5	C1	F6	108.671

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	0.431
2	O	-0.008
3	F	-0.098
4	F	-0.108
5	F	-0.108
6	F	-0.108

	x	y	z	Total
	0.418	0.276	0.000	0.501
CHELPG
AIM
ESP

	x	y	z
x	3.653	0.697	0.000
y	0.697	3.811	0.000
z	0.000	0.000	2.840

<r²>	124.628
(<r²>)^1/2	11.164

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)