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	hartrees
Energy at 0K	-512.689811
Energy at 298.15K	-512.692007
HF Energy	-512.689811
Nuclear repulsion energy	273.784414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1191	1187	313.04
2	A'	1099	1094	322.28
3	A'	870	867	9.95
4	A'	827	824	6.27
5	A'	636	634	9.89
6	A'	547	545	2.26
7	A'	409	407	0.39
8	A'	241	240	1.33
9	A"	1160	1155	391.86
10	A"	568	566	2.58
11	A"	404	402	0.01
12	A"	125	124

Atom	x (Å)	y (Å)	z (Å)
C1	0.334	0.193	0.000
O2	-1.064	0.360	0.000
F3	-1.612	-1.009	0.000
F4	0.778	1.467	0.000
F5	0.778	-0.453	1.093
F6	0.778	-0.453	-1.093

	C1	O2	F3	F4	F5	F6
C1		1.4079	2.2872	1.3494	1.3454	1.3454
O2	1.4079		1.4741	2.1494	2.2914	2.2914
F3	2.2872	1.4741		3.4414	2.6865	2.6865
F4	1.3494	2.1494	3.4414		2.2098	2.2098
F5	1.3454	2.2914	2.6865	2.2098		2.1862
F6	1.3454	2.2914	2.6865	2.2098	2.1862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	105.026	O2	C1	F4	102.416
O2	C1	F5	112.634	O2	C1	F6	112.634
F4	C1	F5	110.179	F4	C1	F6	110.179
F5	C1	F6	108.675

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: BLYP/6-311G**

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	0.640
2	O	-0.091
3	F	-0.112
4	F	-0.144
5	F	-0.146
6	F	-0.146

	x	y	z	Total
	0.437	0.253	0.000	0.505
CHELPG
AIM
ESP

	x	y	z
x	3.143	0.705	0.000
y	0.705	3.346	0.000
z	0.000	0.000	2.296

<r²>	123.695
(<r²>)^1/2	11.122

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)