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	hartrees
Energy at 0K	-797.431763
Energy at 298.15K
HF Energy	-797.165102
Nuclear repulsion energy	249.106628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	1108	1054	502.80	1.69	0.75	0.86
2	A₁	775	737	29.20	7.64	0.01	0.01
3	A₁	475	452	0.02	5.54	0.35	0.52
4	E	1210	1150	327.49	1.15	0.75	0.86
4	E	1210	1150	327.48	1.15	0.75	0.86
5	E	549	522	2.18	1.19	0.75	0.86
5	E	549	522	2.18	1.19	0.75	0.86
6	E	346	329	0.00	1.21	0.75	0.86
6	E	346	329	0.00	1.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.344
Cl2	0.000	0.000	1.413
F3	0.000	1.253	-0.813
F4	1.085	-0.627	-0.813
F5	-1.085	-0.627	-0.813

	C1	Cl2	F3	F4	F5
C1		1.7567	1.3382	1.3382	1.3382
Cl2	1.7567		2.5547	2.5547	2.5547
F3	1.3382	2.5547		2.1705	2.1705
F4	1.3382	2.5547	2.1705		2.1705
F5	1.3382	2.5547	2.1705	2.1705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	F3	110.540	Cl2	C1	F4	110.540
Cl2	C1	F5	110.540	F3	C1	F4	108.381
F3	C1	F5	108.381	F4	C1	F5	108.381

All results from a given calculation for CF₃Cl (Methane, chlorotrifluoro-)

using model chemistry: B2PLYP=FULL/6-31+G**

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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All results from a given calculation for CF3Cl (Methane, chlorotrifluoro-)

using model chemistry: B2PLYP=FULL/6-31+G**

States and conformations

All results from a given calculation for CF₃Cl (Methane, chlorotrifluoro-)