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	hartrees
Energy at 0K	-1419.479834
Energy at 298.15K	-1419.479800
HF Energy	-1419.479834
Nuclear repulsion energy	263.489431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2363	2268	0.39
2	A₁	662	635	4.29
3	A₁	373	358	0.13
4	E	932	895	78.84
4	E	932	895	78.77
5	E	747	717	142.87
5	E	747	717	142.92
6	E	267	256	0.00
6	E	267	256	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.448
H2	0.000	0.000	1.529
Cl3	0.000	1.684	-0.083
Cl4	1.459	-0.842	-0.083
Cl5	-1.459	-0.842	-0.083

	C1	H2	Cl3	Cl4	Cl5
C1		1.0810	1.7659	1.7659	1.7659
H2	1.0810		2.3314	2.3314	2.3314
Cl3	1.7659	2.3314		2.9171	2.9171
Cl4	1.7659	2.3314	2.9171		2.9171
Cl5	1.7659	2.3314	2.9171	2.9171

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
D2	C1	Cl3	107.505	D2	C1	Cl4	107.505
D2	C1	Cl5	107.505	Cl3	C1	Cl4	111.364
Cl3	C1	Cl5	111.364	Cl4	C1	Cl5	111.364

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

using model chemistry: B1B95/6-311G**

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	-0.381
2	H	0.276
3	Cl	0.035
4	Cl	0.035
5	Cl	0.035

	x	y	z	Total
	0.000	0.000	1.227	1.227
CHELPG
AIM
ESP

<r²>	176.077
(<r²>)^1/2	13.269

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

using model chemistry: B1B95/6-311G**

States and conformations

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