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	hartrees
Energy at 0K	-512.709433
Energy at 298.15K	-512.711767
HF Energy	-512.709433
Nuclear repulsion energy	278.019499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1274	1227	333.24
2	A'	1185	1141	363.02
3	A'	961	925	16.82
4	A'	876	844	4.86
5	A'	669	644	12.07
6	A'	570	549	3.71
7	A'	426	411	0.54
8	A'	247	238	1.63
9	A"	1235	1190	419.27
10	A"	592	571	4.71
11	A"	420	404	0.01
12	A"	129	124	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.327	0.194	0.000
O2	-1.058	0.345	0.000
F3	-1.569	-0.996	0.000
F4	0.764	1.450	0.000
F5	0.764	-0.445	1.080
F6	0.764	-0.445	-1.080

	C1	O2	F3	F4	F5	F6
C1		1.3930	2.2391	1.3300	1.3292	1.3292
O2	1.3930		1.4356	2.1311	2.2607	2.2607
F3	2.2391	1.4356		3.3811	2.6297	2.6297
F4	1.3300	2.1311	3.3811		2.1817	2.1817
F5	1.3292	2.2607	2.6297	2.1817		2.1601
F6	1.3292	2.2607	2.6297	2.1817	2.1601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.662	O2	C1	F4	102.983
O2	C1	F5	112.274	O2	C1	F6	112.274
F4	C1	F5	110.261	F4	C1	F6	110.261
F5	C1	F6	108.696

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: TPSSh/6-311G*

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	0.727
2	O	-0.108
3	F	-0.118
4	F	-0.165
5	F	-0.168
6	F	-0.168

	x	y	z	Total
	0.408	0.237	0.000	0.471
CHELPG
AIM
ESP

	x	y	z
x	2.908	0.614	0.000
y	0.614	3.192	0.000
z	0.000	0.000	2.210

<r²>	120.258
(<r²>)^1/2	10.966

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)