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	hartrees
Energy at 0K	-1419.370905
Energy at 298.15K	-1419.372510
HF Energy	-1419.370905
Nuclear repulsion energy	259.973010

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	3189	3072	0.07	69.95	0.24	0.39
2	A₁	659	635	6.70	9.52	0.00	0.01
3	A₁	361	347	0.27	9.88	0.25	0.40
4	E	1238	1193	31.67	4.45	0.75	0.86
4	E	1238	1193	31.67	4.44	0.75	0.86
5	E	725	699	188.02	4.88	0.75	0.86
5	E	725	699	188.03	4.88	0.75	0.86
6	E	256	247	0.00	6.20	0.75	0.86
6	E	256	247	0.00	6.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.456
H2	0.000	0.000	1.537
Cl3	0.000	1.707	-0.084
Cl4	1.479	-0.854	-0.084
Cl5	-1.479	-0.854	-0.084

	C1	H2	Cl3	Cl4	Cl5
C1		1.0808	1.7907	1.7907	1.7907
H2	1.0808		2.3542	2.3542	2.3542
Cl3	1.7907	2.3542		2.9572	2.9572
Cl4	1.7907	2.3542	2.9572		2.9572
Cl5	1.7907	2.3542	2.9572	2.9572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.555	H2	C1	Cl4	107.555
H2	C1	Cl5	107.555	Cl3	C1	Cl4	111.318
Cl3	C1	Cl5	111.318	Cl4	C1	Cl5	111.318

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: B3LYPultrafine/TZVP

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	-0.131
2	H	0.215
3	Cl	-0.028
4	Cl	-0.028
5	Cl	-0.028

	x	y	z	Total
	0.000	0.000	1.208	1.208
CHELPG
AIM
ESP

<r²>	179.979
(<r²>)^1/2	13.416

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)