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	hartrees
Energy at 0K	-512.472776
Energy at 298.15K	-512.475198
HF Energy	-512.472776
Nuclear repulsion energy	279.485415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1318	1255	329.06
2	A'	1243	1183	349.06
3	A'	1044	994	34.59
4	A'	903	859	3.96
5	A'	685	652	12.74
6	A'	581	553	4.02
7	A'	436	415	0.64
8	A'	259	247	1.27
9	A"	1273	1211	397.99
10	A"	603	574	4.96
11	A"	426	405	0.00
12	A"	131	125	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.324	0.194	0.000
O2	-1.056	0.335	0.000
F3	-1.559	-0.985	0.000
F4	0.761	1.445	0.000
F5	0.761	-0.443	1.077
F6	0.761	-0.443	-1.077

	C1	O2	F3	F4	F5	F6
C1		1.3872	2.2218	1.3248	1.3254	1.3254
O2	1.3872		1.4121	2.1294	2.2509	2.2509
F3	2.2218	1.4121		3.3595	2.6145	2.6145
F4	1.3248	2.1294	3.3595		2.1735	2.1735
F5	1.3254	2.2509	2.6145	2.1735		2.1534
F6	1.3254	2.2509	2.6145	2.1735	2.1534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	105.056	O2	C1	F4	103.452
O2	C1	F5	112.132	O2	C1	F6	112.132
F4	C1	F5	110.195	F4	C1	F6	110.195
F5	C1	F6	108.659

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: mPW1PW91/6-31+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	1.160
2	O	-0.176
3	F	-0.060
4	F	-0.313
5	F	-0.306
6	F	-0.306

	x	y	z	Total
	0.279	0.220	0.000	0.356
CHELPG
AIM
ESP

	x	y	z
x	3.580	0.547	0.000
y	0.547	3.774	0.000
z	0.000	0.000	2.986

<r²>	119.482
(<r²>)^1/2	10.931

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)