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	hartrees
Energy at 0K	-1412.262126
Energy at 298.15K	-1412.263762
HF Energy	-1412.262126
Nuclear repulsion energy	261.464189

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	3204	3076	0.69	70.64	0.29	0.45
2	A₁	663	637	6.01	10.61	0.00	0.00
3	A₁	369	354	0.38	10.13	0.24	0.39
4	E	1279	1227	14.86	9.30	0.75	0.86
4	E	1279	1227	14.86	9.30	0.75	0.86
5	E	726	697	168.10	3.42	0.75	0.86
5	E	726	697	168.10	3.42	0.75	0.86
6	E	266	256	0.07	5.82	0.75	0.86
6	E	266	256	0.07	5.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.464
H2	0.000	0.000	1.551
Cl3	0.000	1.696	-0.085
Cl4	1.468	-0.848	-0.085
Cl5	-1.468	-0.848	-0.085

	C1	H2	Cl3	Cl4	Cl5
C1		1.0866	1.7822	1.7822	1.7822
H2	1.0866		2.3559	2.3559	2.3559
Cl3	1.7822	2.3559		2.9367	2.9367
Cl4	1.7822	2.3559	2.9367		2.9367
Cl5	1.7822	2.3559	2.9367	2.9367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.943	H2	C1	Cl4	107.943
H2	C1	Cl5	107.943	Cl3	C1	Cl4	110.955
Cl3	C1	Cl5	110.955	Cl4	C1	Cl5	110.955

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: PBE1PBE/3-21G*

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	-0.590
2	H	0.356
3	Cl	0.078
4	Cl	0.078
5	Cl	0.078

	x	y	z	Total
	0.000	0.000	1.323	1.323
CHELPG
AIM
ESP

<r²>	178.077
(<r²>)^1/2	13.345

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)