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	hartrees
Energy at 0K	-795.663200
Energy at 298.15K
HF Energy	-795.663200
Nuclear repulsion energy	253.607899

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	1256	1129	571.33	2.85	0.75	0.86
2	A₁	860	773	41.08	4.95	0.03	0.05
3	A₁	520	468	0.40	5.13	0.35	0.52
4	E	1419	1275	347.57	0.65	0.75	0.86
4	E	1419	1275	347.57	0.65	0.75	0.86
5	E	609	547	5.46	1.04	0.75	0.86
5	E	609	547	5.46	1.04	0.75	0.86
6	E	381	342	0.14	1.21	0.75	0.86
6	E	381	342	0.14	1.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.350
Cl2	0.000	0.000	1.397
F3	0.000	1.225	-0.802
F4	1.061	-0.613	-0.802
F5	-1.061	-0.613	-0.802

	C1	Cl2	F3	F4	F5
C1		1.7466	1.3062	1.3062	1.3062
Cl2	1.7466		2.5173	2.5173	2.5173
F3	1.3062	2.5173		2.1225	2.1225
F4	1.3062	2.5173	2.1225		2.1225
F5	1.3062	2.5173	2.1225	2.1225

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	F3	110.258	Cl2	C1	F4	110.258
Cl2	C1	F5	110.258	F3	C1	F4	108.673
F3	C1	F5	108.673	F4	C1	F5	108.673

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

using model chemistry: HF/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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	x	y	z	Total
	0.000	0.000	0.271	0.271
CHELPG	0.000	0.000	0.207	0.207
AIM
ESP	0.000	0.005	0.196	0.196

Number	Element	Mulliken
1	C	0.922
2	Cl	0.004
3	F	-0.308
4	F	-0.308
5	F	-0.308

<r²>	112.220
(<r²>)^1/2	10.593

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

using model chemistry: HF/6-31G*

States and conformations

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