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	hartrees
Energy at 0K	-1418.811105
Energy at 298.15K	-1418.811055
HF Energy	-1418.811105
Nuclear repulsion energy	262.812269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2351	2260	0.11
2	A₁	662	637	5.97
3	A₁	371	357	0.38
4	E	914	879	81.72
4	E	914	879	81.71
5	E	750	721	120.73
5	E	750	721	120.74
6	E	264	254	0.03
6	E	264	254	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.455
H2	0.000	0.000	1.548
Cl3	0.000	1.687	-0.084
Cl4	1.461	-0.844	-0.084
Cl5	-1.461	-0.844	-0.084

	C1	H2	Cl3	Cl4	Cl5
C1		1.0939	1.7711	1.7711	1.7711
H2	1.0939		2.3477	2.3477	2.3477
Cl3	1.7711	2.3477		2.9225	2.9225
Cl4	1.7711	2.3477	2.9225		2.9225
Cl5	1.7711	2.3477	2.9225	2.9225

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
D2	C1	Cl3	107.698	D2	C1	Cl4	107.698
D2	C1	Cl5	107.698	Cl3	C1	Cl4	111.185
Cl3	C1	Cl5	111.185	Cl4	C1	Cl5	111.185

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

using model chemistry: PBE1PBE/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	-0.182
2	H	0.174
3	Cl	0.003
4	Cl	0.003
5	Cl	0.003

	x	y	z	Total
	0.000	0.000	1.158	1.158
CHELPG
AIM
ESP

<r²>	176.089
(<r²>)^1/2	13.270

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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