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	hartrees
Energy at 0K	-1419.419831
Energy at 298.15K	-1419.421429
HF Energy	-1419.419831
Nuclear repulsion energy	262.118775

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	3063	1.26	64.42	0.18	0.31
2	A₁	665	642	4.16	14.52	0.01	0.03
3	A₁	358	346	0.24	8.14	0.12	0.21
4	E	1226	1183	21.66	2.08	0.75	0.86
4	E	1226	1183	21.65	2.10	0.75	0.86
5	E	730	705	170.98	3.64	0.75	0.86
5	E	730	705	170.98	3.65	0.75	0.86
6	E	251	242	0.00	2.74	0.75	0.86
6	E	251	242	0.00	2.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.458
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	1.7769	1.7769	1.7769
H2	1.0814		2.3451	2.3451	2.3451
Cl3	1.7769	2.3451		2.9308	2.9308
Cl4	1.7769	2.3451	2.9308		2.9308
Cl5	1.7769	2.3451	2.9308	2.9308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.769	H2	C1	Cl4	107.769
H2	C1	Cl5	107.769	Cl3	C1	Cl4	111.119
Cl3	C1	Cl5	111.119	Cl4	C1	Cl5	111.119

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: TPSSh/aug-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	0.360
2	H	0.193
3	Cl	-0.184
4	Cl	-0.184
5	Cl	-0.184

	x	y	z	Total
	0.000	0.000	1.090	1.090
CHELPG
AIM
ESP

<r²>	177.121
(<r²>)^1/2	13.309

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)