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	hartrees
Energy at 0K	-512.522062
Energy at 298.15K	-512.524242
HF Energy	-512.522062
Nuclear repulsion energy	274.056740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1235	1226	277.55
2	A'	1133	1124	296.19
3	A'	916	909	10.85
4	A'	840	833	3.15
5	A'	636	632	9.07
6	A'	547	543	2.40
7	A'	407	404	0.32
8	A'	240	239	0.94
9	A"	1207	1198	340.88
10	A"	567	563	3.09
11	A"	397	394	0.01
12	A"	117	116	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.331	0.195	0.000
O2	-1.069	0.359	0.000
F3	-1.592	-1.014	0.000
F4	0.774	1.471	0.000
F5	0.774	-0.453	1.094
F6	0.774	-0.453	-1.094

	C1	O2	F3	F4	F5	F6
C1		1.4092	2.2716	1.3505	1.3466	1.3466
O2	1.4092		1.4693	2.1521	2.2914	2.2914
F3	2.2716	1.4693		3.4311	2.6661	2.6661
F4	1.3505	2.1521	3.4311		2.2133	2.2133
F5	1.3466	2.2914	2.6661	2.2133		2.1886
F6	1.3466	2.2914	2.6661	2.2133	2.1886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.190	O2	C1	F4	102.466
O2	C1	F5	112.480	O2	C1	F6	112.480
F4	C1	F5	110.297	F4	C1	F6	110.297
F5	C1	F6	108.708

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: BLYP/6-31G**

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	0.891
2	O	-0.158
3	F	-0.113
4	F	-0.209
5	F	-0.206
6	F	-0.206

	x	y	z	Total
	0.438	0.184	0.000	0.475
CHELPG
AIM
ESP

	x	y	z
x	3.216	0.645	0.000
y	0.645	3.350	0.000
z	0.000	0.000	2.399

<r²>	122.612
(<r²>)^1/2	11.073

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)