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	hartrees
Energy at 0K	-512.204317
Energy at 298.15K	-512.206690
HF Energy	-511.867507
Nuclear repulsion energy	277.465915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	879	837	4.08
2	A'	671	639	13.12
3	A'	572	545	3.87
4	A'	428	408	0.49
5	A'	257	245	1.22
6	A"	1251	1192	393.56
7	A"	596	567	4.72
8	A"	421	401	0.00
9	A"	134	127	0.00
10	A'	1291	1230	323.20
11	A'	1220	1162	357.32
12	A'	977	931	22.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.324	0.198	0.000
O2	-1.063	0.342	0.000
F3	-1.563	-1.009	0.000
F4	0.764	1.457	0.000
F5	0.764	-0.442	1.083
F6	0.764	-0.442	-1.083

	C1	O2	F3	F4	F5	F6
C1		1.3951	2.2402	1.3332	1.3324	1.3324
O2	1.3951		1.4410	2.1403	2.2642	2.2642
F3	2.2402	1.4410		3.3904	2.6279	2.6279
F4	1.3332	2.1403	3.3904		2.1859	2.1859
F5	1.3324	2.2642	2.6279	2.1859		2.1650
F6	1.3324	2.2642	2.6279	2.1859	2.1650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.336	O2	C1	F4	103.327
O2	C1	F5	112.202	O2	C1	F6	112.202
F4	C1	F5	110.180	F4	C1	F6	110.180
F5	C1	F6	108.668

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: B2PLYP/6-31+G**

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	1.336
2	O	-0.186
3	F	-0.085
4	F	-0.361
5	F	-0.352
6	F	-0.352

	x	y	z
x	3.645	0.568	0.000
y	0.568	3.890	0.000
z	0.000	0.000	3.049

<r²>	120.997
(<r²>)^1/2	11.000

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)