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	hartrees
Energy at 0K	-512.377273
Energy at 298.15K	-512.379659
HF Energy	-512.377273
Nuclear repulsion energy	279.259384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1338	1280	297.10
2	A'	1246	1192	337.84
3	A'	1036	991	21.38
4	A'	901	862	3.06
5	A'	681	652	11.06
6	A'	581	556	3.73
7	A'	434	415	0.53
8	A'	257	246	1.17
9	A"	1300	1244	366.62
10	A"	603	577	5.24
11	A"	423	405	0.01
12	A"	125	120	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.196	0.000
O2	-1.059	0.337	0.000
F3	-1.552	-0.993	0.000
F4	0.759	1.448	0.000
F5	0.759	-0.443	1.078
F6	0.759	-0.443	-1.078

	C1	O2	F3	F4	F5	F6
C1		1.3890	2.2205	1.3263	1.3262	1.3262
O2	1.3890		1.4180	2.1309	2.2523	2.2523
F3	2.2205	1.4180		3.3619	2.6090	2.6090
F4	1.3263	2.1309	3.3619		2.1765	2.1765
F5	1.3262	2.2523	2.6090	2.1765		2.1553
F6	1.3262	2.2523	2.6090	2.1765	2.1553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.558	O2	C1	F4	103.370
O2	C1	F5	112.072	O2	C1	F6	112.072
F4	C1	F5	110.277	F4	C1	F6	110.277
F5	C1	F6	108.701

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: B3PW91/6-31G*

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	1.005
2	O	-0.169
3	F	-0.123
4	F	-0.239
5	F	-0.237
6	F	-0.237

	x	y	z	Total
	0.372	0.141	0.000	0.397
CHELPG
AIM
ESP

	x	y	z
x	2.936	0.541	0.000
y	0.541	3.133	0.000
z	0.000	0.000	2.286

<r²>	118.765
(<r²>)^1/2	10.898

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)