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	hartrees
Energy at 0K	-1418.758040
Energy at 298.15K
HF Energy	-1418.573679
Nuclear repulsion energy	261.863616

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	3232	3066	0.04	71.38	0.30	0.46
2	A₁	684	649	7.14	9.98	0.00	0.00
3	A₁	376	357	0.48	9.26	0.24	0.39
4	E	1290	1224	31.29	8.20	0.75	0.86
4	E	1290	1224	31.29	8.20	0.75	0.86
5	E	776	736	171.15	3.91	0.75	0.86
5	E	776	736	171.15	3.91	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	0.454
H2	0.000	0.000	1.538
Cl3	0.000	1.694	-0.084
Cl4	1.467	-0.847	-0.084
Cl5	-1.467	-0.847	-0.084

	C1	H2	Cl3	Cl4	Cl5
C1		1.0840	1.7775	1.7775	1.7775
H2	1.0840		2.3450	2.3450	2.3450
Cl3	1.7775	2.3450		2.9348	2.9348
Cl4	1.7775	2.3450	2.9348		2.9348
Cl5	1.7775	2.3450	2.9348	2.9348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.589	H2	C1	Cl4	107.589
H2	C1	Cl5	107.589	Cl3	C1	Cl4	111.286
Cl3	C1	Cl5	111.286	Cl4	C1	Cl5	111.286

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: B2PLYP=FULLultrafine/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	-0.396
2	H	0.279
3	Cl	0.039
4	Cl	0.039
5	Cl	0.039

	x	y	z	Total
	0.000	0.000	1.270	1.270
CHELPG
AIM
ESP

<r²>	177.672
(<r²>)^1/2	13.329

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)