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	hartrees
Energy at 0K	-512.583487
Energy at 298.15K	-512.585938
HF Energy	-512.583487
Nuclear repulsion energy	279.797840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1300	1250	312.59
2	A'	1217	1170	336.04
3	A'	1037	998	31.64
4	A'	897	863	4.32
5	A'	687	661	10.74
6	A'	584	562	3.08
7	A'	437	420	0.55
8	A'	258	248	1.22
9	A"	1256	1207	378.99
10	A"	608	584	3.85
11	A"	429	412	0.00
12	A"	135	130	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.326	0.193	0.000
O2	-1.056	0.334	0.000
F3	-1.564	-0.980	0.000
F4	0.762	1.441	0.000
F5	0.762	-0.443	1.074
F6	0.762	-0.443	-1.074

	C1	O2	F3	F4	F5	F6
C1		1.3891	2.2251	1.3217	1.3220	1.3220
O2	1.3891		1.4093	2.1280	2.2495	2.2495
F3	2.2251	1.4093		3.3576	2.6178	2.6178
F4	1.3217	2.1280	3.3576		2.1686	2.1686
F5	1.3220	2.2495	2.6178	2.1686		2.1476
F6	1.3220	2.2495	2.6178	2.1686	2.1476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	105.334	O2	C1	F4	103.418
O2	C1	F5	112.127	O2	C1	F6	112.127
F4	C1	F5	110.229	F4	C1	F6	110.229
F5	C1	F6	108.640

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: B3PW91/cc-pVTZ

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	0.497
2	O	-0.047
3	F	-0.087
4	F	-0.114
5	F	-0.124
6	F	-0.124

	x	y	z	Total
	0.315	0.198	0.000	0.372
CHELPG
AIM
ESP

	x	y	z
x	3.270	0.549	0.000
y	0.549	3.472	0.000
z	0.000	0.000	2.638

<r²>	119.011
(<r²>)^1/2	10.909

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)