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	hartrees
Energy at 0K	-1419.294088
Energy at 298.15K	-1419.295789
HF Energy	-1419.294088
Nuclear repulsion energy	262.757215

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	3209	3054	0.01	73.80	0.28	0.44
2	A₁	686	653	7.11	9.72	0.00	0.00
3	A₁	379	360	0.50	9.07	0.25	0.40
4	E	1265	1204	26.90	7.69	0.75	0.86
4	E	1265	1204	26.90	7.69	0.75	0.86
5	E	780	742	183.73	3.21	0.75	0.86
5	E	780	742	183.73	3.21	0.75	0.86
6	E	268	255	0.08	5.16	0.75	0.86
6	E	268	255	0.08	5.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.449
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		1.0856	1.7707	1.7707	1.7707
H2	1.0856		2.3385	2.3385	2.3385
Cl3	1.7707	2.3385		2.9252	2.9252
Cl4	1.7707	2.3385	2.9252		2.9252
Cl5	1.7707	2.3385	2.9252	2.9252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.481	H2	C1	Cl4	107.481
H2	C1	Cl5	107.481	Cl3	C1	Cl4	111.386
Cl3	C1	Cl5	111.386	Cl4	C1	Cl5	111.386

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	-0.438
2	H	0.271
3	Cl	0.056
4	Cl	0.056
5	Cl	0.056

	x	y	z	Total
	0.000	0.000	1.273	1.273
CHELPG
AIM
ESP

<r²>	176.456
(<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)