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	hartrees
Energy at 0K	-91.781491
Energy at 298.15K
HF Energy	-91.781491
Nuclear repulsion energy	109.485248

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	1249	1128	589.78	3.57	0.73	0.85
2	A₁	858	775	36.05	6.27	0.03	0.05
3	A₁	518	468	0.92	5.66	0.35	0.52
4	E	1389	1255	372.80	1.05	0.75	0.86
4	E	1389	1255	372.80	1.05	0.75	0.86
5	E	605	547	4.69	1.00	0.75	0.86
5	E	605	547	4.69	1.00	0.75	0.86
6	E	375	339	0.11	1.16	0.75	0.86
6	E	375	339	0.11	1.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.351
Cl2	0.000	0.000	1.406
F3	0.000	1.231	-0.808
F4	1.066	-0.615	-0.808
F5	-1.066	-0.615	-0.808

	C1	Cl2	F3	F4	F5
C1		1.7576	1.3128	1.3128	1.3128
Cl2	1.7576		2.5332	2.5332	2.5332
F3	1.3128	2.5332		2.1320	2.1320
F4	1.3128	2.5332	2.1320		2.1320
F5	1.3128	2.5332	2.1320	2.1320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	F3	110.341	Cl2	C1	F4	110.341
Cl2	C1	F5	110.341	F3	C1	F4	108.587
F3	C1	F5	108.587	F4	C1	F5	108.587

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

using model chemistry: HF/CEP-121G*

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	0.750
2	Cl	-0.116
3	F	-0.211
4	F	-0.211
5	F	-0.211

	x	y	z	Total
	0.000	0.000	0.401	0.401
CHELPG
AIM
ESP

<r²>	80.110
(<r²>)^1/2	8.950

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

using model chemistry: HF/CEP-121G*

States and conformations

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