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	hartrees
Energy at 0K	-507.609957
Energy at 298.15K	-507.612509
HF Energy	-507.609957
Nuclear repulsion energy	278.739583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1519	1371	274.71
2	A'	1382	1247	433.36
3	A'	1227	1107	41.47
4	A'	938	847	6.58
5	A'	712	643	19.55
6	A'	611	551	16.21
7	A'	455	410	2.40
8	A'	263	237	3.37
9	A"	1490	1345	402.55
10	A"	637	575	24.85
11	A"	449	405	0.06
12	A"	122	110	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.319	0.210	0.000
O2	-1.071	0.319	0.000
F3	-1.529	-1.037	0.000
F4	0.756	1.462	0.000
F5	0.756	-0.425	1.080
F6	0.756	-0.425	-1.080

	C1	O2	F3	F4	F5	F6
C1		1.3942	2.2294	1.3261	1.3268	1.3268
O2	1.3942		1.4312	2.1553	2.2488	2.2488
F3	2.2294	1.4312		3.3864	2.6004	2.6004
F4	1.3261	2.1553	3.3864		2.1741	2.1741
F5	1.3268	2.2488	2.6004	2.1741		2.1599
F6	1.3268	2.2488	2.6004	2.1741	2.1599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.188	O2	C1	F4	104.778
O2	C1	F5	111.453	O2	C1	F6	111.453
F4	C1	F5	110.071	F4	C1	F6	110.071
F5	C1	F6	108.962

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: HF/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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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	1.491
2	O	-0.310
3	F	-0.083
4	F	-0.368
5	F	-0.365
6	F	-0.365

	x	y	z	Total
	0.285	0.070	0.000	0.294
CHELPG
AIM
ESP

	x	y	z
x	1.948	0.676	0.000
y	0.676	2.630	0.000
z	0.000	0.000	1.341

<r²>	119.941
(<r²>)^1/2	10.952

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)