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	hartrees
Energy at 0K	-509.310913
Energy at 298.15K	-509.313167
HF Energy	-509.077694
Nuclear repulsion energy	273.152290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	842	842	5.04
2	A'	640	640	13.45
3	A'	556	556	9.48
4	A'	411	411	0.69
5	A'	237	237	1.66
6	A"	1340	1340	329.76
7	A"	579	579	13.70
8	A"	403	403	0.07
9	A"	119	119	0.00
10	A'	1357	1357	231.67
11	A'	1208	1208	341.98
12	A'	1025	1025	1.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.324	0.209	0.000
O2	-1.091	0.357	0.000
F3	-1.546	-1.066	0.000
F4	0.767	1.487	0.000
F5	0.767	-0.439	1.099
F6	0.767	-0.439	-1.099

	C1	O2	F3	F4	F5	F6
C1		1.4231	2.2629	1.3534	1.3506	1.3506
O2	1.4231		1.4937	2.1749	2.3012	2.3012
F3	2.2629	1.4937		3.4449	2.6363	2.6363
F4	1.3534	2.1749	3.4449		2.2182	2.2182
F5	1.3506	2.3012	2.6363	2.2182		2.1983
F6	1.3506	2.3012	2.6363	2.2182	2.1983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	101.729	O2	C1	F4	103.103
O2	C1	F5	112.098	O2	C1	F6	112.098
F4	C1	F5	110.245	F4	C1	F6	110.245
F5	C1	F6	108.949

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: B2PLYP/3-21G*

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	1.122
2	O	-0.243
3	F	-0.061
4	F	-0.277
5	F	-0.271
6	F	-0.271

	x	y	z	Total
	0.322	0.049	0.000	0.325
CHELPG
AIM
ESP

	x	y	z
x	2.218	0.618	0.000
y	0.618	2.751	0.000
z	0.000	0.000	1.551

<r²>	123.172
(<r²>)^1/2	11.098

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: B2PLYP/3-21G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)