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	hartrees
Energy at 0K	-1419.420205
Energy at 298.15K	-1419.421788
HF Energy	-1419.420205
Nuclear repulsion energy	262.103553

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	3173	3173	1.29	64.48	0.18	0.31
2	A₁	664	664	4.23	14.79	0.01	0.03
3	A₁	358	358	0.25	8.17	0.12	0.21
4	E	1224	1224	21.48	2.07	0.75	0.86
4	E	1224	1224	21.46	2.12	0.75	0.86
5	E	730	730	171.11	3.51	0.75	0.86
5	E	730	730	171.10	3.52	0.75	0.86
6	E	251	251	0.00	2.69	0.75	0.86
6	E	251	251	0.00	2.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.459
H2	0.000	0.000	1.540
Cl3	0.000	1.692	-0.084
Cl4	1.465	-0.846	-0.084
Cl5	-1.465	-0.846	-0.084

	C1	H2	Cl3	Cl4	Cl5
C1		1.0814	1.7770	1.7770	1.7770
H2	1.0814		2.3454	2.3454	2.3454
Cl3	1.7770	2.3454		2.9309	2.9309
Cl4	1.7770	2.3454	2.9309		2.9309
Cl5	1.7770	2.3454	2.9309	2.9309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.783	H2	C1	Cl4	107.783
H2	C1	Cl5	107.783	Cl3	C1	Cl4	111.106
Cl3	C1	Cl5	111.106	Cl4	C1	Cl5	111.106

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: TPSSh/daug-cc-pVTZ

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	1.322
2	H	0.484
3	Cl	-0.602
4	Cl	-0.602
5	Cl	-0.602

	x	y	z	Total
	0.000	0.000	1.090	1.090
CHELPG
AIM
ESP

<r²>	177.130
(<r²>)^1/2	13.309

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)