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	hartrees
Energy at 0K	-512.526663
Energy at 298.15K	-512.529090
HF Energy	-512.526663
Nuclear repulsion energy	279.539236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1305	1256	336.82
2	A'	1220	1175	369.71
3	A'	1005	967	23.67
4	A'	896	862	5.04
5	A'	686	661	12.07
6	A'	584	563	3.68
7	A'	439	422	0.66
8	A'	259	249	1.67
9	A"	1263	1216	423.53
10	A"	608	585	4.92
11	A"	431	415	0.01
12	A"	133	128	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.326	0.194	0.000
O2	-1.054	0.335	0.000
F3	-1.567	-0.983	0.000
F4	0.762	1.443	0.000
F5	0.762	-0.443	1.075
F6	0.762	-0.443	-1.075

	C1	O2	F3	F4	F5	F6
C1		1.3871	2.2289	1.3229	1.3231	1.3231
O2	1.3871		1.4150	2.1266	2.2490	2.2490
F3	2.2289	1.4150		3.3627	2.6210	2.6210
F4	1.3229	2.1266	3.3627		2.1705	2.1705
F5	1.3231	2.2490	2.6210	2.1705		2.1499
F6	1.3231	2.2490	2.6210	2.1705	2.1499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	105.389	O2	C1	F4	103.368
O2	C1	F5	112.136	O2	C1	F6	112.136
F4	C1	F5	110.231	F4	C1	F6	110.231
F5	C1	F6	108.663

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: B3PW91/6-311G*

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	0.711
2	O	-0.105
3	F	-0.115
4	F	-0.161
5	F	-0.165
6	F	-0.165

	x	y	z	Total
	0.375	0.201	0.000	0.426
CHELPG
AIM
ESP

	x	y	z
x	2.804	0.576	0.000
y	0.576	3.079	0.000
z	0.000	0.000	2.161

<r²>	119.295
(<r²>)^1/2	10.922

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)