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	hartrees
Energy at 0K	-1419.297733
Energy at 298.15K	-1419.299431
HF Energy	-1419.297733
Nuclear repulsion energy	262.753819

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	0.64	71.10	0.24	0.38
2	A₁	685	652	5.68	10.49	0.01	0.02
3	A₁	378	360	0.35	8.49	0.21	0.35
4	E	1262	1201	25.33	5.61	0.75	0.86
4	E	1262	1201	25.33	5.60	0.75	0.86
5	E	777	740	183.85	3.85	0.75	0.86
5	E	777	740	183.86	3.86	0.75	0.86
6	E	267	254	0.08	4.27	0.75	0.86
6	E	267	254	0.08	4.27	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		1.0857	1.7707	1.7707	1.7707
H2	1.0857		2.3387	2.3387	2.3387
Cl3	1.7707	2.3387		2.9252	2.9252
Cl4	1.7707	2.3387	2.9252		2.9252
Cl5	1.7707	2.3387	2.9252	2.9252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.486	H2	C1	Cl4	107.486
H2	C1	Cl5	107.486	Cl3	C1	Cl4	111.381
Cl3	C1	Cl5	111.381	Cl4	C1	Cl5	111.381

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: mPW1PW91/6-31+G**

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	-0.518
2	H	0.299
3	Cl	0.073
4	Cl	0.073
5	Cl	0.073

	x	y	z	Total
	0.000	0.000	1.244	1.244
CHELPG
AIM
ESP

<r²>	176.719
(<r²>)^1/2	13.294

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)