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	hartrees
Energy at 0K	-118.286293
Energy at 298.15K	-118.288610
HF Energy	-118.286293
Nuclear repulsion energy	156.767033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1278	1239	315.23
2	A'	1192	1155	347.09
3	A'	1013	982	31.57
4	A'	870	843	4.15
5	A'	664	644	11.69
6	A'	564	547	3.56
7	A'	421	409	0.59
8	A'	251	244	1.42
9	A"	1239	1201	393.79
10	A"	586	568	4.44
11	A"	411	399	0.00
12	A"	124	121	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.329	0.197	0.000
O2	-1.072	0.340	0.000
F3	-1.581	-1.001	0.000
F4	0.771	1.461	0.000
F5	0.771	-0.447	1.088
F6	0.771	-0.447	-1.088

	C1	O2	F3	F4	F5	F6
C1		1.4084	2.2547	1.3395	1.3392	1.3392
O2	1.4084		1.4347	2.1573	2.2806	2.2806
F3	2.2547	1.4347		3.4054	2.6508	2.6508
F4	1.3395	2.1573	3.4054		2.1962	2.1962
F5	1.3392	2.2806	2.6508	2.1962		2.1765
F6	1.3392	2.2806	2.6508	2.1962	2.1765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.936	O2	C1	F4	103.424
O2	C1	F5	112.180	O2	C1	F6	112.180
F4	C1	F5	110.137	F4	C1	F6	110.137
F5	C1	F6	108.700

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: B3LYP/CEP-121G*

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	0.527
2	O	0.017
3	F	-0.130
4	F	-0.133
5	F	-0.141
6	F	-0.141

	x	y	z	Total
	0.321	0.227	0.000	0.393
CHELPG
AIM
ESP

	x	y	z
x	3.302	0.610	0.000
y	0.610	3.540	0.000
z	0.000	0.000	2.625

<r²>	98.755
(<r²>)^1/2	9.938

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)