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	hartrees
Energy at 0K	-512.309655
Energy at 298.15K	-512.311903
HF Energy	-512.309655
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1263	1238	295.85
2	A'	1159	1137	316.07
3	A'	939	921	12.98
4	A'	854	837	3.41
5	A'	652	639	9.42
6	A'	558	547	2.51
7	A'	417	408	0.37
8	A'	249	244	0.98
9	A"	1231	1207	360.58
10	A"	578	567	3.25
11	A"	405	397	0.01
12	A"	125	123	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.330	0.192	0.000
O2	-1.063	0.354	0.000
F3	-1.586	-0.997	0.000
F4	0.770	1.460	0.000
F5	0.770	-0.452	1.087
F6	0.770	-0.452	-1.087

	C1	O2	F3	F4	F5	F6
C1		1.4025	2.2554	1.3416	1.3385	1.3385
O2	1.4025		1.4485	2.1408	2.2788	2.2788
F3	2.2554	1.4485		3.4040	2.6517	2.6517
F4	1.3416	2.1408	3.4040		2.1996	2.1996
F5	1.3385	2.2788	2.6517	2.1996		2.1750
F6	1.3385	2.2788	2.6517	2.1996	2.1750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	105.362	O2	C1	F4	104.027
O2	C1	F5	112.958	O2	C1	F6	112.958
F4	C1	F5	109.306	F4	C1	F6	109.306
F5	C1	F6	108.159

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: B97D3/6-31G*

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	0.960
2	O	-0.165
3	F	-0.120
4	F	-0.227
5	F	-0.224
6	F	-0.224

	x	y	z	Total
	0.433	0.176	0.000	0.467
CHELPG
AIM
ESP

	x	y	z
x	3.162	0.609	0.000
y	0.609	3.281	0.000
z	0.000	0.000	2.379

<r²>	121.193
(<r²>)^1/2	11.009

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)