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	hartrees
Energy at 0K	-512.308889
Energy at 298.15K	-512.311147
HF Energy	-512.308889
Nuclear repulsion energy	275.467653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	415	410	0.54
2	A'	243	240	1.38
3	A"	1169	1156	399.58
4	A"	579	573	2.26
5	A"	408	404	0.00
6	A"	128	126	0.01
7	A'	1208	1194	324.31
8	A'	1119	1106	329.92
9	A'	922	912	17.45
10	A'	845	835	5.23
11	A'	650	643	10.78
12	A'	557	550	2.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.333	0.191	0.000
O2	-1.061	0.354	0.000
F3	-1.605	-0.991	0.000
F4	0.775	1.457	0.000
F5	0.775	-0.454	1.088
F6	0.775	-0.454	-1.088

	C1	O2	F3	F4	F5	F6
C1		1.4033	2.2702	1.3405	1.3394	1.3394
O2	1.4033		1.4513	2.1415	2.2814	2.2814
F3	2.2702	1.4513		3.4143	2.6711	2.6711
F4	1.3405	2.1415	3.4143		2.1985	2.1985
F5	1.3394	2.2814	2.6711	2.1985		2.1750
F6	1.3394	2.2814	2.6711	2.1985	2.1750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	105.354	O2	C1	F4	102.584
O2	C1	F5	112.555	O2	C1	F6	112.555
F4	C1	F5	110.237	F4	C1	F6	110.237
F5	C1	F6	108.570

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: PBEPBE/TZVP

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	0.341
2	O	0.007
3	F	-0.089
4	F	-0.086
5	F	-0.087
6	F	-0.087

	x	y	z	Total
	0.393	0.245	0.000	0.463
CHELPG
AIM
ESP

	x	y	z
x	3.564	0.642	0.000
y	0.642	3.707	0.000
z	0.000	0.000	2.810

<r²>	122.764
(<r²>)^1/2	11.080

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: PBEPBE/TZVP

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)