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	hartrees
Energy at 0K	-504.747016
Energy at 298.15K	-504.748680
HF Energy	-504.681856
Nuclear repulsion energy	267.737411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	856	856	2.55
2	A'	613	613	10.52
3	A'	502	502	6.44
4	A'	373	373	0.58
5	A'	207	207	0.99
6	A"	1349	1349	157.01
7	A"	517	517	10.40
8	A"	358	358	0.30
9	A"	58	58	0.11
10	A'	1394	1394	119.46
11	A'	1320	1320	1.01
12	A'	1196	1196	162.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.338	0.218	0.000
O2	-1.165	0.309	0.000
F3	-1.552	-1.049	0.000
F4	0.787	1.529	0.000
F5	0.787	-0.451	1.131
F6	0.787	-0.451	-1.131

	C1	O2	F3	F4	F5	F6
C1		1.5055	2.2748	1.3861	1.3891	1.3891
O2	1.5055		1.4119	2.3022	2.3810	2.3810
F3	2.2748	1.4119		3.4809	2.6662	2.6662
F4	1.3861	2.3022	3.4809		2.2804	2.2804
F5	1.3891	2.3810	2.6662	2.2804		2.2627
F6	1.3891	2.3810	2.6662	2.2804	2.2627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	102.424	O2	C1	F4	105.460
O2	C1	F5	110.626	O2	C1	F6	110.626
F4	C1	F5	110.516	F4	C1	F6	110.516
F5	C1	F6	109.068

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: B2PLYP/STO-3G

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	0.392
2	O	-0.100
3	F	-0.020
4	F	-0.087
5	F	-0.092
6	F	-0.092

	x	y	z	Total
	0.514	-0.106	0.000	0.525
CHELPG
AIM
ESP

	x	y	z
x	1.789	0.470	0.000
y	0.470	1.995	0.000
z	0.000	0.000	1.193

<r²>	125.181
(<r²>)^1/2	11.188

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)