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	hartrees
Energy at 0K	-512.594272
Energy at 298.15K	-512.596740
HF Energy	-512.594272
Nuclear repulsion energy	280.562179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1327	1266	338.97
2	A'	1244	1187	374.66
3	A'	1030	983	26.92
4	A'	909	867	4.81
5	A'	695	663	12.53
6	A'	591	564	4.02
7	A'	444	424	0.71
8	A'	263	251	1.74
9	A"	1282	1224	426.50
10	A"	615	587	5.46
11	A"	436	416	0.01
12	A"	134	128	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.324	0.195	0.000
O2	-1.052	0.331	0.000
F3	-1.555	-0.982	0.000
F4	0.758	1.439	0.000
F5	0.758	-0.441	1.072
F6	0.758	-0.441	-1.072

	C1	O2	F3	F4	F5	F6
C1		1.3834	2.2175	1.3185	1.3195	1.3195
O2	1.3834		1.4059	2.1232	2.2412	2.2412
F3	2.2175	1.4059		3.3492	2.6069	2.6069
F4	1.3185	2.1232	3.3492		2.1642	2.1642
F5	1.3195	2.2412	2.6069	2.1642		2.1443
F6	1.3195	2.2412	2.6069	2.1642	2.1443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	105.308	O2	C1	F4	103.569
O2	C1	F5	112.011	O2	C1	F6	112.011
F4	C1	F5	110.250	F4	C1	F6	110.250
F5	C1	F6	108.683

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: mPW1PW91/6-311G*

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	0.717
2	O	-0.105
3	F	-0.115
4	F	-0.163
5	F	-0.167
6	F	-0.167

	x	y	z	Total
	0.363	0.198	0.000	0.414
CHELPG
AIM
ESP

	x	y	z
x	2.747	0.558	0.000
y	0.558	3.040	0.000
z	0.000	0.000	2.138

<r²>	118.505
(<r²>)^1/2	10.886

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)