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	hartrees
Energy at 0K	-797.702782
Energy at 298.15K
HF Energy	-797.702782
Nuclear repulsion energy	251.639124

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	1142	1088	464.21	1.51	0.75	0.85
2	A₁	809	770	59.75	6.19	0.02	0.03
3	A₁	480	457	0.33	5.23	0.30	0.46
4	E	1325	1262	265.46	0.44	0.75	0.86
4	E	1325	1262	265.71	0.44	0.75	0.86
5	E	573	546	2.85	0.79	0.75	0.86
5	E	573	546	2.86	0.79	0.75	0.86
6	E	350	333	0.07	1.05	0.75	0.86
6	E	350	333	0.07	1.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.361
Cl2	0.000	0.000	1.408
F3	0.000	1.236	-0.806
F4	1.070	-0.618	-0.806
F5	-1.070	-0.618	-0.806

	C1	Cl2	F3	F4	F5
C1		1.7682	1.3139	1.3139	1.3139
Cl2	1.7682		2.5353	2.5353	2.5353
F3	1.3139	2.5353		2.1409	2.1409
F4	1.3139	2.5353	2.1409		2.1409
F5	1.3139	2.5353	2.1409	2.1409

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	F3	109.817	Cl2	C1	F4	109.817
Cl2	C1	F5	109.817	F3	C1	F4	109.123
F3	C1	F5	109.123	F4	C1	F5	109.123

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

using model chemistry: M06-2X/6-31G(2df,p)

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	0.379
2	Cl	-0.135
3	F	-0.081
4	F	-0.081
5	F	-0.081

	x	y	z	Total
	0.000	0.000	-0.010	0.010
CHELPG
AIM
ESP

	x	y	z
x	3.274	0.000	0.000
y	0.000	3.269	-0.001
z	0.000	-0.001	4.737

<r²>	113.343
(<r²>)^1/2	10.646

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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