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	hartrees
Energy at 0K	-512.557877
Energy at 298.15K	-512.560172
HF Energy	-512.557877
Nuclear repulsion energy	277.809058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1307	1254	294.45
2	A'	1211	1162	331.62
3	A'	995	954	15.66
4	A'	883	847	2.77
5	A'	663	636	11.17
6	A'	567	544	3.78
7	A'	422	405	0.45
8	A'	245	235	1.15
9	A"	1273	1221	363.07
10	A"	587	563	5.09
11	A"	411	394	0.01
12	A"	121	116	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.308	0.197	0.000
O2	-1.069	0.335	0.000
F3	-1.550	-0.983	0.000
F4	0.765	1.447	0.000
F5	0.765	-0.446	1.089
F6	0.765	-0.446	-1.089

	C1	O2	F3	F4	F5	F6
C1		1.3841	2.2010	1.3311	1.3450	1.3450
O2	1.3841		1.4027	2.1452	2.2719	2.2719
F3	2.2010	1.4027		3.3563	2.6144	2.6144
F4	1.3311	2.1452	3.3563		2.1842	2.1842
F5	1.3450	2.2719	2.6144	2.1842		2.1783
F6	1.3450	2.2719	2.6144	2.1842	2.1783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.329	O2	C1	F4	104.367
O2	C1	F5	112.699	O2	C1	F6	112.699
F4	C1	F5	109.411	F4	C1	F6	109.411
F5	C1	F6	108.156

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: TPSSh/6-31G*

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	0.995
2	O	-0.171
3	F	-0.121
4	F	-0.236
5	F	-0.233
6	F	-0.233

	x	y	z	Total
	0.398	0.168	0.000	0.432
CHELPG
AIM
ESP

	x	y	z
x	3.028	0.575	0.000
y	0.575	3.238	0.000
z	0.000	0.000	2.331

<r²>	119.664
(<r²>)^1/2	10.939

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)