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	hartrees
Energy at 0K	-512.586306
Energy at 298.15K	-512.588591
HF Energy	-512.586306
Nuclear repulsion energy	276.936745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1264	1216	326.54
2	A'	1182	1138	341.09
3	A'	980	943	24.79
4	A'	871	838	3.93
5	A'	659	634	12.50
6	A'	560	539	3.75
7	A'	418	402	0.50
8	A'	243	234	1.21
9	A"	1223	1177	393.95
10	A"	580	558	4.27
11	A"	408	393	0.00
12	A"	125	120	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.309	0.194	0.000
O2	-1.070	0.337	0.000
F3	-1.572	-0.975	0.000
F4	0.772	1.446	0.000
F5	0.772	-0.450	1.092
F6	0.772	-0.450	-1.092

	C1	O2	F3	F4	F5	F6
C1		1.3870	2.2148	1.3343	1.3491	1.3491
O2	1.3870		1.4042	2.1505	2.2812	2.2812
F3	2.2148	1.4042		3.3695	2.6383	2.6383
F4	1.3343	2.1505	3.3695		2.1872	2.1872
F5	1.3491	2.2812	2.6383	2.1872		2.1831
F6	1.3491	2.2812	2.6383	2.1872	2.1831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	105.029	O2	C1	F4	104.401
O2	C1	F5	112.961	O2	C1	F6	112.961
F4	C1	F5	109.191	F4	C1	F6	109.191
F5	C1	F6	108.012

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: TPSSh/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	1.104
2	O	-0.162
3	F	-0.064
4	F	-0.298
5	F	-0.290
6	F	-0.290

	x	y	z	Total
	0.320	0.261	0.000	0.413
CHELPG
AIM
ESP

	x	y	z
x	3.792	0.606	0.000
y	0.606	3.967	0.000
z	0.000	0.000	3.111

<r²>	121.309
(<r²>)^1/2	11.014

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: TPSSh/6-31+G**

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)