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	hartrees
Energy at 0K	-797.839743
Energy at 298.15K
HF Energy	-797.839743
Nuclear repulsion energy	250.531178

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	1114	1065	555.14	1.76	0.73	0.84
2	A₁	794	760	44.95	4.48	0.01	0.01
3	A₁	475	454	0.47	5.77	0.38	0.55
4	E	1252	1197	356.64	0.33	0.75	0.86
4	E	1252	1197	357.04	0.33	0.75	0.86
5	E	568	543	2.55	1.55	0.75	0.86
5	E	568	543	2.56	1.55	0.75	0.86
6	E	353	338	0.06	1.80	0.75	0.86
6	E	353	338	0.06	1.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.355
Cl2	0.000	0.000	1.412
F3	0.000	1.242	-0.810
F4	1.075	-0.621	-0.810
F5	-1.075	-0.621	-0.810

	C1	Cl2	F3	F4	F5
C1		1.7678	1.3226	1.3226	1.3226
Cl2	1.7678		2.5462	2.5462	2.5462
F3	1.3226	2.5462		2.1509	2.1509
F4	1.3226	2.5462	2.1509		2.1509
F5	1.3226	2.5462	2.1509	2.1509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	F3	110.122	Cl2	C1	F4	110.122
Cl2	C1	F5	110.122	F3	C1	F4	108.813
F3	C1	F5	108.813	F4	C1	F5	108.813

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

using model chemistry: wB97X-D/6-311G**

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	0.526
2	Cl	-0.047
3	F	-0.160
4	F	-0.160
5	F	-0.160

	x	y	z	Total
	0.000	0.000	0.171	0.171
CHELPG
AIM
ESP

	x	y	z
x	2.495	0.000	0.000
y	0.000	2.495	-0.000
z	0.000	-0.000	4.354

<r²>	114.590
(<r²>)^1/2	10.705

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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