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	hartrees
Energy at 0K	-512.446118
Energy at 298.15K	-512.448556
HF Energy	-512.446118
Nuclear repulsion energy	280.222653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1358	1292	299.38
2	A'	1269	1207	343.30
3	A'	1058	1007	23.56
4	A'	913	869	2.95
5	A'	689	656	11.53
6	A'	587	559	4.06
7	A'	439	418	0.58
8	A'	261	248	1.23
9	A"	1319	1255	369.56
10	A"	610	580	5.74
11	A"	428	407	0.01
12	A"	127	121	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.197	0.000
O2	-1.058	0.332	0.000
F3	-1.542	-0.992	0.000
F4	0.756	1.446	0.000
F5	0.756	-0.440	1.075
F6	0.756	-0.440	-1.075

	C1	O2	F3	F4	F5	F6
C1		1.3853	2.2099	1.3223	1.3226	1.3226
O2	1.3853		1.4103	2.1279	2.2449	2.2449
F3	2.2099	1.4103		3.3498	2.5958	2.5958
F4	1.3223	2.1279	3.3498		2.1702	2.1702
F5	1.3226	2.2449	2.5958	2.1702		2.1493
F6	1.3226	2.2449	2.5958	2.1702	2.1493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.461	O2	C1	F4	103.582
O2	C1	F5	111.974	O2	C1	F6	111.974
F4	C1	F5	110.278	F4	C1	F6	110.278
F5	C1	F6	108.688

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: mPW1PW91/6-31G**

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	1.024
2	O	-0.170
3	F	-0.125
4	F	-0.244
5	F	-0.242
6	F	-0.242

	x	y	z	Total
	0.359	0.138	0.000	0.384
CHELPG
AIM
ESP

	x	y	z
x	2.887	0.527	0.000
y	0.527	3.103	0.000
z	0.000	0.000	2.265

<r²>	118.041
(<r²>)^1/2	10.865

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)