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	hartrees
Energy at 0K	-512.661950
Energy at 298.15K	-512.664407
HF Energy	-512.661950
Nuclear repulsion energy	280.729288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	906	867	4.99
2	A'	694	664	13.22
3	A'	591	565	3.94
4	A'	440	421	0.69
5	A'	256	245	1.85
6	A"	1273	1218	424.01
7	A"	616	589	4.94
8	A"	434	415	0.00
9	A"	129	123	0.00
10	A'	1317	1260	341.04
11	A'	1232	1179	373.83
12	A'	1042	997	32.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.324	0.196	0.000
O2	-1.055	0.330	0.000
F3	-1.552	-0.986	0.000
F4	0.758	1.439	0.000
F5	0.758	-0.438	1.071
F6	0.758	-0.438	-1.071

	C1	O2	F3	F4	F5	F6
C1		1.3854	2.2179	1.3160	1.3177	1.3177
O2	1.3854		1.4072	2.1244	2.2407	2.2407
F3	2.2179	1.4072		3.3490	2.6042	2.6042
F4	1.3160	2.1244	3.3490		2.1607	2.1607
F5	1.3177	2.2407	2.6042	2.1607		2.1415
F6	1.3177	2.2407	2.6042	2.1607	2.1415

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	105.156	O2	C1	F4	103.675
O2	C1	F5	111.951	O2	C1	F6	111.951
F4	C1	F5	110.252	F4	C1	F6	110.252
F5	C1	F6	108.695

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: B1B95/TZVP

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	0.459
2	O	-0.012
3	F	-0.091
4	F	-0.118
5	F	-0.119
6	F	-0.119

	x	y	z	Total
	0.328	0.221	0.000	0.395
CHELPG
AIM
ESP

	x	y	z
x	3.150	0.542	0.000
y	0.542	3.426	0.000
z	0.000	0.000	2.590

<r²>	118.645
(<r²>)^1/2	10.892

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: B1B95/TZVP

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)