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	hartrees
Energy at 0K	-118.151801
Energy at 298.15K	-118.153821
HF Energy	-118.151801
Nuclear repulsion energy	151.668773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1167	1137	256.29
2	A'	1095	1067	318.82
3	A'	957	933	23.21
4	A'	785	765	4.79
5	A'	602	587	13.87
6	A'	508	495	7.69
7	A'	382	372	1.27
8	A'	227	221	2.15
9	A"	1130	1101	367.32
10	A"	528	514	8.30
11	A"	367	358	0.01
12	A"	105	103	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.336	0.203	0.000
O2	-1.102	0.351	0.000
F3	-1.642	-1.031	0.000
F4	0.799	1.508	0.000
F5	0.799	-0.462	1.125
F6	0.799	-0.462	-1.125

	C1	O2	F3	F4	F5	F6
C1		1.4452	2.3317	1.3848	1.3869	1.3869
O2	1.4452		1.4838	2.2258	2.3540	2.3540
F3	2.3317	1.4838		3.5227	2.7481	2.7481
F4	1.3848	2.2258	3.5227		2.2688	2.2688
F5	1.3869	2.3540	2.7481	2.2688		2.2505
F6	1.3869	2.3540	2.7481	2.2688	2.2505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	105.505	O2	C1	F4	103.699
O2	C1	F5	112.421	O2	C1	F6	112.421
F4	C1	F5	109.880	F4	C1	F6	109.880
F5	C1	F6	108.457

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: B3LYP/CEP-121G

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	0.302
2	O	0.037
3	F	-0.094
4	F	-0.080
5	F	-0.083
6	F	-0.083

	x	y	z	Total
	0.168	0.195	0.000	0.257
CHELPG
AIM
ESP

	x	y	z
x	3.211	0.768	0.000
y	0.768	3.624	0.000
z	0.000	0.000	2.392

<r²>	105.215
(<r²>)^1/2	10.257

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)