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	hartrees
Energy at 0K	-1418.711057
Energy at 298.15K	-1418.712620
HF Energy	-1418.711057
Nuclear repulsion energy	260.199082

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	3097	3097	0.86	70.00	0.19	0.32
2	A₁	652	652	3.41	15.38	0.01	0.03
3	A₁	355	355	0.17	8.92	0.12	0.21
4	E	1162	1162	18.89	2.16	0.75	0.86
4	E	1162	1162	18.89	2.15	0.75	0.86
5	E	711	711	179.39	2.83	0.75	0.86
5	E	711	711	179.41	2.85	0.75	0.86
6	E	250	250	0.01	2.97	0.75	0.86
6	E	250	250	0.01	2.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.462
H2	0.000	0.000	1.561
Cl3	0.000	1.704	-0.085
Cl4	1.476	-0.852	-0.085
Cl5	-1.476	-0.852	-0.085

	C1	H2	Cl3	Cl4	Cl5
C1		1.0992	1.7896	1.7896	1.7896
H2	1.0992		2.3691	2.3691	2.3691
Cl3	1.7896	2.3691		2.9517	2.9517
Cl4	1.7896	2.3691	2.9517		2.9517
Cl5	1.7896	2.3691	2.9517	2.9517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.781	H2	C1	Cl4	107.781
H2	C1	Cl5	107.781	Cl3	C1	Cl4	111.108
Cl3	C1	Cl5	111.108	Cl4	C1	Cl5	111.108

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

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	-0.991
2	H	-0.151
3	Cl	0.381
4	Cl	0.381
5	Cl	0.381

	x	y	z	Total
	0.000	0.000	1.060	1.060
CHELPG
AIM
ESP

<r²>	179.502
(<r²>)^1/2	13.398

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)