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	hartrees
Energy at 0K	-797.764095
Energy at 298.15K
HF Energy	-797.764095
Nuclear repulsion energy	250.186176

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	1123	1123	475.70	1.93	0.45	0.62
2	A₁	792	792	42.83	9.52	0.01	0.03
3	A₁	478	478	0.00	5.86	0.24	0.39
4	E	1261	1261	285.27	1.03	0.75	0.86
4	E	1261	1261	286.21	1.06	0.75	0.86
5	E	557	557	2.23	0.68	0.75	0.86
5	E	557	557	2.19	0.66	0.75	0.86
6	E	347	347	0.00	0.81	0.75	0.86
6	E	347	347	0.01	0.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.351
Cl2	0.000	0.000	1.411
F3	0.000	1.246	-0.810
F4	1.079	-0.623	-0.810
F5	-1.079	-0.623	-0.810

	C1	Cl2	F3	F4	F5
C1		1.7625	1.3274	1.3274	1.3274
Cl2	1.7625		2.5468	2.5468	2.5468
F3	1.3274	2.5468		2.1573	2.1573
F4	1.3274	2.5468	2.1573		2.1573
F5	1.3274	2.5468	2.1573	2.1573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	F3	110.230	Cl2	C1	F4	110.230
Cl2	C1	F5	110.230	F3	C1	F4	108.702
F3	C1	F5	108.702	F4	C1	F5	108.702

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

using model chemistry: M06-2X/daug-cc-pVDZ

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	1.544
2	Cl	0.233
3	F	-0.592
4	F	-0.592
5	F	-0.592

	x	y	z	Total
	0.000	0.000	0.400	0.400
CHELPG
AIM
ESP

	x	y	z
x	4.200	0.000	0.000
y	0.000	4.183	-0.001
z	0.000	-0.001	5.397

<r²>	114.839
(<r²>)^1/2	10.716

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

using model chemistry: M06-2X/daug-cc-pVDZ

States and conformations

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