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	hartrees
Energy at 0K	-118.276211
Energy at 298.15K	-118.278526
HF Energy	-118.276211
Nuclear repulsion energy	156.765606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1281	1237	309.40
2	A'	1190	1149	342.76
3	A'	1017	982	29.96
4	A'	871	841	4.44
5	A'	667	644	11.45
6	A'	567	548	3.67
7	A'	423	409	0.53
8	A'	252	244	1.45
9	A"	1242	1200	391.16
10	A"	589	569	4.81
11	A"	416	401	0.01
12	A"	127	122	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.329	0.197	0.000
O2	-1.073	0.340	0.000
F3	-1.580	-1.003	0.000
F4	0.771	1.461	0.000
F5	0.771	-0.446	1.088
F6	0.771	-0.446	-1.088

	C1	O2	F3	F4	F5	F6
C1		1.4100	2.2549	1.3391	1.3389	1.3389
O2	1.4100		1.4348	2.1588	2.2812	2.2812
F3	2.2549	1.4348		3.4056	2.6499	2.6499
F4	1.3391	2.1588	3.4056		2.1956	2.1956
F5	1.3389	2.2812	2.6499	2.1956		2.1762
F6	1.3389	2.2812	2.6499	2.1956	2.1762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.865	O2	C1	F4	103.463
O2	C1	F5	112.143	O2	C1	F6	112.143
F4	C1	F5	110.147	F4	C1	F6	110.147
F5	C1	F6	108.717

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: B3LYP/CEP-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	0.188
2	O	0.058
3	F	-0.095
4	F	-0.051
5	F	-0.050
6	F	-0.050

	x	y	z	Total
	0.342	0.212	0.000	0.402
CHELPG
AIM
ESP

	x	y	z
x	3.163	0.618	0.000
y	0.618	3.441	0.000
z	0.000	0.000	2.476

<r²>	98.744
(<r²>)^1/2	9.937

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)