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	hartrees
Energy at 0K	-1419.292954
Energy at 298.15K	-1419.294650
HF Energy	-1419.292954
Nuclear repulsion energy	262.753021

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	3222	3055	0.00	72.94	0.29	0.45
2	A₁	688	653	6.87	9.71	0.00	0.00
3	A₁	379	359	0.47	9.07	0.25	0.40
4	E	1281	1215	28.47	8.04	0.75	0.86
4	E	1281	1215	28.47	8.04	0.75	0.86
5	E	780	740	184.26	3.18	0.75	0.86
5	E	780	740	184.26	3.18	0.75	0.86
6	E	268	254	0.08	5.17	0.75	0.86
6	E	268	254	0.08	5.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.450
H2	0.000	0.000	1.535
Cl3	0.000	1.689	-0.083
Cl4	1.463	-0.844	-0.083
Cl5	-1.463	-0.844	-0.083

	C1	H2	Cl3	Cl4	Cl5
C1		1.0855	1.7708	1.7708	1.7708
H2	1.0855		2.3389	2.3389	2.3389
Cl3	1.7708	2.3389		2.9251	2.9251
Cl4	1.7708	2.3389	2.9251		2.9251
Cl5	1.7708	2.3389	2.9251	2.9251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.504	H2	C1	Cl4	107.504
H2	C1	Cl5	107.504	Cl3	C1	Cl4	111.365
Cl3	C1	Cl5	111.365	Cl4	C1	Cl5	111.365

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: mPW1PW91/6-31G*

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	-0.476
2	H	0.306
3	Cl	0.057
4	Cl	0.057
5	Cl	0.057

	x	y	z	Total
	0.000	0.000	1.274	1.274
CHELPG
AIM
ESP

<r²>	176.452
(<r²>)^1/2	13.284

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)