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	hartrees
Energy at 0K	-797.750669
Energy at 298.15K
HF Energy	-797.750669
Nuclear repulsion energy	250.473447

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	1131	1073	491.82	1.50	0.62	0.77
2	A₁	793	752	49.09	4.70	0.01	0.02
3	A₁	474	449	0.41	5.40	0.35	0.52
4	E	1297	1230	307.43	0.38	0.75	0.86
4	E	1297	1230	307.41	0.38	0.75	0.86
5	E	561	532	3.10	1.30	0.75	0.86
5	E	561	532	3.10	1.30	0.75	0.86
6	E	347	329	0.10	1.48	0.75	0.86
6	E	347	329	0.10	1.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.356
Cl2	0.000	0.000	1.410
F3	0.000	1.244	-0.809
F4	1.077	-0.622	-0.809
F5	-1.077	-0.622	-0.809

	C1	Cl2	F3	F4	F5
C1		1.7662	1.3239	1.3239	1.3239
Cl2	1.7662		2.5441	2.5441	2.5441
F3	1.3239	2.5441		2.1545	2.1545
F4	1.3239	2.5441	2.1545		2.1545
F5	1.3239	2.5441	2.1545	2.1545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	F3	110.017	Cl2	C1	F4	110.017
Cl2	C1	F5	110.017	F3	C1	F4	108.920
F3	C1	F5	108.920	F4	C1	F5	108.920

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

using model chemistry: mPW1PW91/6-31G*

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	0.659
2	Cl	0.008
3	F	-0.222
4	F	-0.222
5	F	-0.222

	x	y	z	Total
	0.000	0.000	0.008	0.008
CHELPG
AIM
ESP

<r²>	114.088
(<r²>)^1/2	10.681

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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