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	hartrees
Energy at 0K	-793.417617
Energy at 298.15K
HF Energy	-793.225353
Nuclear repulsion energy	246.048157

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	1078	1078	453.19	1.54	0.48	0.65
2	A₁	727	727	73.13	5.56	0.01	0.02
3	A₁	440	440	0.98	7.52	0.36	0.53
4	E	1286	1286	240.79	0.54	0.75	0.86
4	E	1286	1286	240.79	0.54	0.75	0.86
5	E	532	532	7.90	1.79	0.75	0.86
5	E	532	532	7.90	1.79	0.75	0.86
6	E	329	329	0.31	2.07	0.75	0.86
6	E	329	329	0.31	2.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.353
Cl2	0.000	0.000	1.421
F3	0.000	1.277	-0.816
F4	1.105	-0.638	-0.816
F5	-1.105	-0.638	-0.816

	C1	Cl2	F3	F4	F5
C1		1.7733	1.3580	1.3580	1.3580
Cl2	1.7733		2.5752	2.5752	2.5752
F3	1.3580	2.5752		2.2110	2.2110
F4	1.3580	2.5752	2.2110		2.2110
F5	1.3580	2.5752	2.2110	2.2110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	F3	109.947	Cl2	C1	F4	109.947
Cl2	C1	F5	109.947	F3	C1	F4	108.991
F3	C1	F5	108.991	F4	C1	F5	108.991

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

using model chemistry: B2PLYP/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	0.787
2	Cl	0.028
3	F	-0.272
4	F	-0.272
5	F	-0.272

	x	y	z	Total
	0.000	0.000	0.285	0.285
CHELPG
AIM
ESP

<r²>	117.569
(<r²>)^1/2	10.843

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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