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	hartrees
Energy at 0K	-797.892691
Energy at 298.15K
HF Energy	-797.892691
Nuclear repulsion energy	248.120887

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	1054	1020	465.56	1.35	0.70	0.82
2	A₁	752	728	35.93	9.94	0.01	0.01
3	A₁	456	441	0.16	5.87	0.25	0.40
4	E	1169	1130	288.05	1.57	0.75	0.86
4	E	1169	1130	288.04	1.57	0.75	0.86
5	E	533	515	1.29	0.85	0.75	0.86
5	E	533	515	1.29	0.85	0.75	0.86
6	E	331	320	0.00	0.91	0.75	0.86
6	E	331	320	0.00	0.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.351
Cl2	0.000	0.000	1.420
F3	0.000	1.258	-0.816
F4	1.089	-0.629	-0.816
F5	-1.089	-0.629	-0.816

	C1	Cl2	F3	F4	F5
C1		1.7707	1.3410	1.3410	1.3410
Cl2	1.7707		2.5656	2.5656	2.5656
F3	1.3410	2.5656		2.1781	2.1781
F4	1.3410	2.5656	2.1781		2.1781
F5	1.3410	2.5656	2.1781	2.1781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	F3	110.316	Cl2	C1	F4	110.316
Cl2	C1	F5	110.316	F3	C1	F4	108.614
F3	C1	F5	108.614	F4	C1	F5	108.614

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

using model chemistry: TPSSh/aug-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	1.101
2	Cl	-0.122
3	F	-0.326
4	F	-0.326
5	F	-0.326

	x	y	z	Total
	0.000	0.000	0.375	0.375
CHELPG
AIM
ESP

	x	y	z
x	4.252	0.000	0.000
y	0.000	4.252	-0.000
z	0.000	-0.000	5.566

<r²>	116.320
(<r²>)^1/2	10.785

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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