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	hartrees
Energy at 0K	-512.645742
Energy at 298.15K	-512.648109
HF Energy	-512.645742
Nuclear repulsion energy	277.372025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1255	1218	302.96
2	A'	1182	1147	320.57
3	A'	995	966	30.46
4	A'	870	845	4.28
5	A'	667	647	11.64
6	A'	566	549	3.07
7	A'	426	413	0.51
8	A'	257	249	1.08
9	A"	1211	1175	366.25
10	A"	587	569	3.51
11	A"	414	402	0.00
12	A"	134	130	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.326	0.194	0.000
O2	-1.062	0.340	0.000
F3	-1.576	-0.991	0.000
F4	0.768	1.454	0.000
F5	0.768	-0.448	1.084
F6	0.768	-0.448	-1.084

	C1	O2	F3	F4	F5	F6
C1		1.3965	2.2411	1.3348	1.3343	1.3343
O2	1.3965		1.4264	2.1423	2.2680	2.2680
F3	2.2411	1.4264		3.3864	2.6385	2.6385
F4	1.3348	2.1423	3.3864		2.1885	2.1885
F5	1.3343	2.2680	2.6385	2.1885		2.1672
F6	1.3343	2.2680	2.6385	2.1885	2.1672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	105.101	O2	C1	F4	103.295
O2	C1	F5	112.280	O2	C1	F6	112.280
F4	C1	F5	110.152	F4	C1	F6	110.152
F5	C1	F6	108.602

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: B3LYP/aug-cc-pVDZ

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	1.554
2	O	-0.182
3	F	-0.258
4	F	-0.369
5	F	-0.373
6	F	-0.373

	x	y	z	Total
	0.281	0.239	0.000	0.369
CHELPG
AIM
ESP

	x	y	z
x	3.973	0.576	0.000
y	0.576	4.115	0.000
z	0.000	0.000	3.306

<r²>	121.176
(<r²>)^1/2	11.008

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)