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	hartrees
Energy at 0K	-91.619990
Energy at 298.15K
HF Energy	-91.619990
Nuclear repulsion energy	106.037252

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	1173	1058	479.82	7.43	0.74	0.85
2	A₁	771	695	28.71	10.54	0.02	0.04
3	A₁	479	432	7.65	9.39	0.41	0.58
4	E	1276	1150	338.78	3.93	0.75	0.86
4	E	1276	1150	338.78	3.93	0.75	0.86
5	E	546	492	11.50	2.57	0.75	0.86
5	E	546	492	11.50	2.57	0.75	0.86
6	E	346	312	0.35	3.04	0.75	0.86
6	E	346	312	0.35	3.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.347
Cl2	0.000	0.000	1.447
F3	0.000	1.271	-0.834
F4	1.101	-0.636	-0.834
F5	-1.101	-0.636	-0.834

	C1	Cl2	F3	F4	F5
C1		1.7936	1.3613	1.3613	1.3613
Cl2	1.7936		2.6107	2.6107	2.6107
F3	1.3613	2.6107		2.2020	2.2020
F4	1.3613	2.6107	2.2020		2.2020
F5	1.3613	2.6107	2.2020	2.2020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	F3	110.948	Cl2	C1	F4	110.948
Cl2	C1	F5	110.948	F3	C1	F4	107.955
F3	C1	F5	107.955	F4	C1	F5	107.955

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

using model chemistry: HF/CEP-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	0.356
2	Cl	0.137
3	F	-0.164
4	F	-0.164
5	F	-0.164

	x	y	z	Total
	0.000	0.000	1.033	1.033
CHELPG
AIM
ESP

<r²>	85.020
(<r²>)^1/2	9.221

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

using model chemistry: HF/CEP-31G

States and conformations

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