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	hartrees
Energy at 0K	-512.419021
Energy at 298.15K	-512.421528
HF Energy	-512.419021
Nuclear repulsion energy	280.419627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	925	881	3.33
2	A'	697	664	14.04
3	A'	590	562	4.97
4	A'	444	423	0.79
5	A'	271	258	1.35
6	A"	1311	1248	396.75
7	A"	612	582	6.83
8	A"	434	413	0.01
9	A"	141	134	0.00
10	A'	1361	1296	328.56
11	A'	1287	1226	355.72
12	A'	1103	1050	45.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.319	0.201	0.000
O2	-1.064	0.322	0.000
F3	-1.532	-0.998	0.000
F4	0.755	1.449	0.000
F5	0.755	-0.435	1.075
F6	0.755	-0.435	-1.075

	C1	O2	F3	F4	F5	F6
C1		1.3880	2.2050	1.3214	1.3233	1.3233
O2	1.3880		1.4002	2.1392	2.2442	2.2442
F3	2.2050	1.4002		3.3484	2.5883	2.5883
F4	1.3214	2.1392	3.3484		2.1693	2.1693
F5	1.3233	2.2442	2.5883	2.1693		2.1504
F6	1.3233	2.2442	2.5883	2.1693	2.1504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.520	O2	C1	F4	104.255
O2	C1	F5	111.711	O2	C1	F6	111.711
F4	C1	F5	110.215	F4	C1	F6	110.215
F5	C1	F6	108.687

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: M06-2X/6-31+G**

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	1.170
2	O	-0.172
3	F	-0.069
4	F	-0.314
5	F	-0.308
6	F	-0.308

	x	y	z	Total
	0.256	0.213	0.000	0.333
CHELPG
AIM
ESP

	x	y	z
x	3.417	0.506	0.000
y	0.506	3.677	0.000
z	0.000	0.000	2.900

<r²>	118.722
(<r²>)^1/2	10.896

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: M06-2X/6-31+G**

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)