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	hartrees
Energy at 0K	-1418.642521
Energy at 298.15K	-1418.642330
HF Energy	-1418.642521
Nuclear repulsion energy	261.289190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2282	2259	0.00
2	A₁	637	631	4.50
3	A₁	354	351	0.29
4	E	871	862	62.75
4	E	871	862	62.73
5	E	702	694	138.31
5	E	702	694	138.31
6	E	248	246	0.00
6	E	248	246	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.457
H2	0.000	0.000	1.551
Cl3	0.000	1.697	-0.084
Cl4	1.470	-0.849	-0.084
Cl5	-1.470	-0.849	-0.084

	C1	H2	Cl3	Cl4	Cl5
C1		1.0943	1.7816	1.7816	1.7816
H2	1.0943		2.3569	2.3569	2.3569
Cl3	1.7816	2.3569		2.9401	2.9401
Cl4	1.7816	2.3569	2.9401		2.9401
Cl5	1.7816	2.3569	2.9401	2.9401

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
D2	C1	Cl3	107.672	D2	C1	Cl4	107.672
D2	C1	Cl5	107.672	Cl3	C1	Cl4	111.209
Cl3	C1	Cl5	111.209	Cl4	C1	Cl5	111.209

All results from a given calculation for CDCl₃ (trichloromethane-d)

using model chemistry: PBEPBE/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	-0.056
2	H	0.221
3	Cl	-0.055
4	Cl	-0.055
5	Cl	-0.055

	x	y	z	Total
	0.000	0.000	1.116	1.116
CHELPG
AIM
ESP

<r²>	177.800
(<r²>)^1/2	13.334

All results from a given calculation for CDCl3 (trichloromethane-d)

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

States and conformations

All results from a given calculation for CDCl₃ (trichloromethane-d)