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	hartrees
Energy at 0K	-503.359984
Energy at 298.15K	-503.361993
HF Energy	-503.359984
Nuclear repulsion energy	273.607382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1590	1298	31.42
2	A'	1569	1281	79.90
3	A'	1401	1144	158.73
4	A'	955	780	0.68
5	A'	685	559	17.04
6	A'	551	450	12.79
7	A'	419	342	2.16
8	A'	241	197	1.82
9	A"	1522	1243	141.91
10	A"	570	466	19.59
11	A"	402	328	0.26
12	A"	66	54	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.328	0.210	0.000
O2	-1.127	0.287	0.000
F3	-1.543	-1.006	0.000
F4	0.775	1.497	0.000
F5	0.775	-0.443	1.112
F6	0.775	-0.443	-1.112

	C1	O2	F3	F4	F5	F6
C1		1.4567	2.2321	1.3625	1.3649	1.3649
O2	1.4567		1.3584	2.2546	2.3207	2.3207
F3	2.2321	1.3584		3.4123	2.6324	2.6324
F4	1.3625	2.2546	3.4123		2.2362	2.2362
F5	1.3649	2.3207	2.6324	2.2362		2.2238
F6	1.3649	2.3207	2.6324	2.2362	2.2238

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.861	O2	C1	F4	106.160
O2	C1	F5	110.624	O2	C1	F6	110.624
F4	C1	F5	110.152	F4	C1	F6	110.152
F5	C1	F6	109.104

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: HF/STO-3G

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	0.535
2	O	-0.121
3	F	-0.021
4	F	-0.126
5	F	-0.134
6	F	-0.134

	x	y	z	Total
	0.374	-0.148	0.000	0.402
CHELPG
AIM
ESP

	x	y	z
x	1.567	0.477	0.000
y	0.477	1.791	0.000
z	0.000	0.000	1.036

<r²>	121.324
(<r²>)^1/2	11.015

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)