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	hartrees
Energy at 0K	-509.789581
Energy at 298.15K	-509.791732
HF Energy	-509.789581
Nuclear repulsion energy	272.249886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1319	1274	228.94
2	A'	1166	1126	312.59
3	A'	1022	987	1.58
4	A'	829	801	4.15
5	A'	624	602	12.42
6	A'	537	518	8.59
7	A'	395	382	0.65
8	A'	221	214	1.47
9	A"	1308	1263	324.46
10	A"	558	539	11.62
11	A"	386	373	0.06
12	A"	119	115	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.330	0.198	0.000
O2	-1.085	0.371	0.000
F3	-1.573	-1.042	0.000
F4	0.773	1.484	0.000
F5	0.773	-0.452	1.102
F6	0.773	-0.452	-1.102

	C1	O2	F3	F4	F5	F6
C1		1.4249	2.2718	1.3601	1.3544	1.3544
O2	1.4249		1.4952	2.1658	2.3113	2.3113
F3	2.2718	1.4952		3.4479	2.6585	2.6585
F4	1.3601	2.1658	3.4479		2.2281	2.2281
F5	1.3544	2.3113	2.6585	2.2281		2.2047
F6	1.3544	2.3113	2.6585	2.2281	2.2047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	102.130	O2	C1	F4	102.069
O2	C1	F5	112.504	O2	C1	F6	112.504
F4	C1	F5	110.330	F4	C1	F6	110.330
F5	C1	F6	108.958

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: TPSSh/3-21G*

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	1.055
2	O	-0.234
3	F	-0.063
4	F	-0.257
5	F	-0.250
6	F	-0.250

	x	y	z	Total
	0.397	0.065	0.000	0.402
CHELPG
AIM
ESP

	x	y	z
x	2.395	0.668	0.000
y	0.668	2.817	0.000
z	0.000	0.000	1.612

<r²>	123.831
(<r²>)^1/2	11.128

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)