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	hartrees
Energy at 0K	-512.783015
Energy at 298.15K	-512.785415
HF Energy	-512.783015
Nuclear repulsion energy	277.991311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1268	1221	328.59
2	A'	1182	1139	365.38
3	A'	997	961	27.82
4	A'	878	846	5.63
5	A'	678	653	11.89
6	A'	578	557	3.15
7	A'	432	417	0.64
8	A'	257	247	1.67
9	A"	1227	1182	413.84
10	A"	603	581	3.78
11	A"	426	410	0.00
12	A"	132	127	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.329	0.196	0.000
O2	-1.060	0.337	0.000
F3	-1.579	-0.995	0.000
F4	0.767	1.449	0.000
F5	0.767	-0.442	1.079
F6	0.767	-0.442	-1.079

	C1	O2	F3	F4	F5	F6
C1		1.3964	2.2490	1.3272	1.3280	1.3280
O2	1.3964		1.4292	2.1389	2.2607	2.2607
F3	2.2490	1.4292		3.3873	2.6406	2.6406
F4	1.3272	2.1389	3.3873		2.1774	2.1774
F5	1.3280	2.2607	2.6406	2.1774		2.1582
F6	1.3280	2.2607	2.6406	2.1774	2.1582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	105.479	O2	C1	F4	103.464
O2	C1	F5	112.127	O2	C1	F6	112.127
F4	C1	F5	110.174	F4	C1	F6	110.174
F5	C1	F6	108.697

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: B3LYPultrafine/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	0.489
2	O	-0.017
3	F	-0.094
4	F	-0.126
5	F	-0.126
6	F	-0.126

	x	y	z	Total
	0.351	0.235	0.000	0.422
CHELPG
AIM
ESP

	x	y	z
x	3.280	0.591	0.000
y	0.591	3.537	0.000
z	0.000	0.000	2.650

<r²>	120.949
(<r²>)^1/2	10.998

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)