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	hartrees
Energy at 0K	-510.299740
Energy at 298.15K	-510.302150
HF Energy	-510.299740
Nuclear repulsion energy	275.229462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1351	1216	279.37
2	A'	1312	1181	362.49
3	A'	1124	1012	82.06
4	A'	886	798	5.12
5	A'	686	618	20.86
6	A'	575	518	15.20
7	A'	435	391	3.79
8	A'	264	237	4.15
9	A"	1303	1173	416.70
10	A"	601	541	20.49
11	A"	422	380	0.00
12	A"	124	111	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.205	0.000
O2	-1.075	0.311	0.000
F3	-1.590	-1.003	0.000
F4	0.777	1.472	0.000
F5	0.777	-0.441	1.096
F6	0.777	-0.441	-1.096

	C1	O2	F3	F4	F5	F6
C1		1.4016	2.2621	1.3461	1.3509	1.3509
O2	1.4016		1.4114	2.1850	2.2792	2.2792
F3	2.2621	1.4114		3.4241	2.6679	2.6679
F4	1.3461	2.1850	3.4241		2.2051	2.2051
F5	1.3509	2.2792	2.6679	2.2051		2.1928
F6	1.3509	2.2792	2.6679	2.2051	2.1928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	107.056	O2	C1	F4	105.329
O2	C1	F5	111.784	O2	C1	F6	111.784
F4	C1	F5	109.696	F4	C1	F6	109.696
F5	C1	F6	108.505

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: HF/SDD

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	0.962
2	O	-0.096
3	F	-0.121
4	F	-0.241
5	F	-0.252
6	F	-0.252

	x	y	z	Total
	0.086	0.148	0.000	0.172
CHELPG
AIM
ESP

	x	y	z
x	2.538	0.769	0.000
y	0.769	3.218	0.000
z	0.000	0.000	1.881

<r²>	124.134
(<r²>)^1/2	11.142

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)