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	hartrees
Energy at 0K	-512.481255
Energy at 298.15K	-512.483718
HF Energy	-512.481255
Nuclear repulsion energy	280.243921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1343	1287	333.25
2	A'	1258	1206	370.49
3	A'	1028	985	22.02
4	A'	908	870	3.80
5	A'	691	663	12.69
6	A'	590	565	4.27
7	A'	441	423	0.66
8	A'	261	250	1.55
9	A"	1301	1247	415.43
10	A"	611	586	5.77
11	A"	432	414	0.00
12	A"	131	126

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.195	0.000
O2	-1.055	0.333	0.000
F3	-1.549	-0.988	0.000
F4	0.757	1.443	0.000
F5	0.757	-0.440	1.074
F6	0.757	-0.440	-1.074

	C1	O2	F3	F4	F5	F6
C1		1.3843	2.2137	1.3215	1.3218	1.3218
O2	1.3843		1.4103	2.1259	2.2444	2.2444
F3	2.2137	1.4103		3.3511	2.6021	2.6021
F4	1.3215	2.1259	3.3511		2.1682	2.1682
F5	1.3218	2.2444	2.6021	2.1682		2.1476
F6	1.3218	2.2444	2.6021	2.1682	2.1476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.773	O2	C1	F4	103.547
O2	C1	F5	112.058	O2	C1	F6	112.058
F4	C1	F5	110.223	F4	C1	F6	110.223
F5	C1	F6	108.662

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: mPW1PW91/cc-pVDZ

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	0.590
2	O	-0.086
3	F	-0.098
4	F	-0.133
5	F	-0.137
6	F	-0.137

	x	y	z	Total
	0.348	0.197	0.000	0.400
CHELPG
AIM
ESP

	x	y	z
x	2.643	0.557	0.000
y	0.557	2.956	0.000
z	0.000	0.000	2.033

<r²>	118.352
(<r²>)^1/2	10.879

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)