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	hartrees
Energy at 0K	-116.525857
Energy at 298.15K	-116.528565
HF Energy	-116.525857
Nuclear repulsion energy	160.938852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1481	1330	359.74
2	A'	1417	1273	386.14
3	A'	1227	1102	102.47
4	A'	986	885	4.33
5	A'	755	678	17.12
6	A'	637	572	7.29
7	A'	480	431	1.18
8	A'	291	261	2.50
9	A"	1433	1286	461.59
10	A"	663	595	10.50
11	A"	471	423	0.01
12	A"	148	133	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.197	0.000
O2	-1.055	0.307	0.000
F3	-1.534	-0.973	0.000
F4	0.753	1.430	0.000
F5	0.753	-0.430	1.064
F6	0.753	-0.430	-1.064

	C1	O2	F3	F4	F5	F6
C1		1.3804	2.1931	1.3065	1.3085	1.3085
O2	1.3804		1.3666	2.1283	2.2238	2.2238
F3	2.1931	1.3666		3.3172	2.5803	2.5803
F4	1.3065	2.1283	3.3172		2.1430	2.1430
F5	1.3085	2.2238	2.5803	2.1430		2.1280
F6	1.3085	2.2238	2.5803	2.1430	2.1280

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	105.945	O2	C1	F4	104.727
O2	C1	F5	111.559	O2	C1	F6	111.559
F4	C1	F5	110.069	F4	C1	F6	110.069
F5	C1	F6	108.810

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: HF/CEP-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	0.503
2	O	0.026
3	F	-0.124
4	F	-0.132
5	F	-0.136
6	F	-0.136

	x	y	z	Total
	0.317	0.201	0.000	0.376
CHELPG
AIM
ESP

	x	y	z
x	2.680	0.558	0.000
y	0.558	3.100	0.000
z	0.000	0.000	2.161

<r²>	94.945
(<r²>)^1/2	9.744

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)