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	hartrees
Energy at 0K	-512.341582
Energy at 298.15K	-512.343815
HF Energy	-512.341582
Nuclear repulsion energy	274.958940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1216	1195	332.00
2	A'	1128	1109	329.23
3	A'	922	906	21.17
4	A'	841	827	4.90
5	A'	646	635	10.85
6	A'	550	541	2.38
7	A'	412	405	0.43
8	A'	246	242	1.07
9	A"	1176	1156	395.53
10	A"	571	561	2.44
11	A"	403	396	0.00
12	A"	130	128	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.333	0.189	0.000
O2	-1.061	0.357	0.000
F3	-1.608	-0.989	0.000
F4	0.777	1.459	0.000
F5	0.777	-0.457	1.090
F6	0.777	-0.457	-1.090

	C1	O2	F3	F4	F5	F6
C1		1.4047	2.2711	1.3449	1.3423	1.3423
O2	1.4047		1.4528	2.1429	2.2865	2.2865
F3	2.2711	1.4528		3.4175	2.6759	2.6759
F4	1.3449	2.1429	3.4175		2.2038	2.2038
F5	1.3423	2.2865	2.6759	2.2038		2.1804
F6	1.3423	2.2865	2.6759	2.2038	2.1804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	106.156	O2	C1	F4	104.073
O2	C1	F5	113.228	O2	C1	F6	113.228
F4	C1	F5	109.075	F4	C1	F6	109.075
F5	C1	F6	108.005

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: B97D3/6-31+G**

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	1.088
2	O	-0.160
3	F	-0.065
4	F	-0.292
5	F	-0.285
6	F	-0.285

	x	y	z	Total
	0.364	0.273	0.000	0.455
CHELPG
AIM
ESP

	x	y	z
x	3.992	0.642	0.000
y	0.642	4.066	0.000
z	0.000	0.000	3.219

<r²>	123.002
(<r²>)^1/2	11.091

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)