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	hartrees
Energy at 0K	-512.452393
Energy at 298.15K	-512.454816
HF Energy	-512.452393
Nuclear repulsion energy	280.790993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1364	1295	300.12
2	A'	1273	1209	348.23
3	A'	1055	1001	21.45
4	A'	917	870	2.85
5	A'	687	652	11.95
6	A'	586	557	4.37
7	A'	438	416	0.60
8	A'	260	246	1.29
9	A"	1325	1258	370.55
10	A"	609	578	6.12
11	A"	427	406	0.01
12	A"	128	122	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.318	0.199	0.000
O2	-1.059	0.331	0.000
F3	-1.526	-1.000	0.000
F4	0.752	1.446	0.000
F5	0.752	-0.437	1.073
F6	0.752	-0.437	-1.073

	C1	O2	F3	F4	F5	F6
C1		1.3835	2.1999	1.3202	1.3205	1.3205
O2	1.3835		1.4104	2.1268	2.2404	2.2404
F3	2.1999	1.4104		3.3426	2.5800	2.5800
F4	1.3202	2.1268	3.3426		2.1674	2.1674
F5	1.3205	2.2404	2.5800	2.1674		2.1457
F6	1.3205	2.2404	2.5800	2.1674	2.1457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	103.881	O2	C1	F4	103.719
O2	C1	F5	111.878	O2	C1	F6	111.878
F4	C1	F5	110.321	F4	C1	F6	110.321
F5	C1	F6	108.668

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: B1B95/6-31G*

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	1.003
2	O	-0.165
3	F	-0.125
4	F	-0.239
5	F	-0.237
6	F	-0.237

	x	y	z	Total
	0.351	0.154	0.000	0.383
CHELPG
AIM
ESP

	x	y	z
x	2.865	0.521	0.000
y	0.521	3.105	0.000
z	0.000	0.000	2.258

<r²>	117.482
(<r²>)^1/2	10.839

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)