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	hartrees
Energy at 0K	-509.611276
Energy at 298.15K	-509.613536
HF Energy	-509.611276
Nuclear repulsion energy	273.649137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1349	1297	234.34
2	A'	1199	1153	330.01
3	A'	1051	1010	3.86
4	A'	849	816	4.54
5	A'	642	617	12.62
6	A'	554	532	8.74
7	A'	409	393	0.74
8	A'	234	225	1.56
9	A"	1333	1282	333.49
10	A"	576	554	12.34
11	A"	399	384	0.07
12	A"	121	117	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.328	0.200	0.000
O2	-1.079	0.360	0.000
F3	-1.571	-1.037	0.000
F4	0.770	1.477	0.000
F5	0.770	-0.447	1.097
F6	0.770	-0.447	-1.097

	C1	O2	F3	F4	F5	F6
C1		1.4165	2.2666	1.3518	1.3480	1.3480
O2	1.4165		1.4813	2.1605	2.2967	2.2967
F3	2.2666	1.4813		3.4356	2.6519	2.6519
F4	1.3518	2.1605	3.4356		2.2152	2.2152
F5	1.3480	2.2967	2.6519	2.2152		2.1940
F6	1.3480	2.2967	2.6519	2.2152	2.1940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	102.896	O2	C1	F4	102.581
O2	C1	F5	112.332	O2	C1	F6	112.332
F4	C1	F5	110.268	F4	C1	F6	110.268
F5	C1	F6	108.936

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: B3PW91/3-21G

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	1.082
2	O	-0.240
3	F	-0.062
4	F	-0.264
5	F	-0.258
6	F	-0.258

	x	y	z	Total
	0.370	0.045	0.000	0.373
CHELPG
AIM
ESP

	x	y	z
x	2.297	0.649	0.000
y	0.649	2.734	0.000
z	0.000	0.000	1.565

<r²>	122.945
(<r²>)^1/2	11.088

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)