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	hartrees
Energy at 0K	-1419.393084
Energy at 298.15K	-1419.394694
HF Energy	-1419.393084
Nuclear repulsion energy	262.010451

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	3174	3174	0.29	66.94	0.22	0.36
2	A₁	665	665	4.56	9.71	0.01	0.02
3	A₁	363	363	0.18	7.66	0.20	0.33
4	E	1236	1236	21.40	2.31	0.75	0.86
4	E	1236	1236	21.39	2.31	0.75	0.86
5	E	731	731	166.38	3.88	0.75	0.86
5	E	731	731	166.39	3.88	0.75	0.86
6	E	257	257	0.00	4.12	0.75	0.86
6	E	257	257	0.00	4.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.455
H2	0.000	0.000	1.535
Cl3	0.000	1.693	-0.084
Cl4	1.467	-0.847	-0.084
Cl5	-1.467	-0.847	-0.084

	C1	H2	Cl3	Cl4	Cl5
C1		1.0807	1.7769	1.7769	1.7769
H2	1.0807		2.3428	2.3428	2.3428
Cl3	1.7769	2.3428		2.9330	2.9330
Cl4	1.7769	2.3428	2.9330		2.9330
Cl5	1.7769	2.3428	2.9330	2.9330

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.637	H2	C1	Cl4	107.637
H2	C1	Cl5	107.637	Cl3	C1	Cl4	111.242
Cl3	C1	Cl5	111.242	Cl4	C1	Cl5	111.242

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: B3LYPultrafine/Def2TZVPP

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	0.017
2	H	0.179
3	Cl	-0.065
4	Cl	-0.065
5	Cl	-0.065

	x	y	z	Total
	0.000	0.000	1.083	1.083
CHELPG
AIM
ESP

<r²>	177.300
(<r²>)^1/2	13.315

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)