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	hartrees
Energy at 0K	-1419.377157
Energy at 298.15K	-1419.378751
HF Energy	-1419.377157
Nuclear repulsion energy	260.543344

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	3188	3072	0.04	71.87	0.25	0.40
2	A₁	661	637	7.45	9.79	0.00	0.01
3	A₁	359	346	0.36	10.01	0.26	0.41
4	E	1231	1187	33.23	4.59	0.75	0.86
4	E	1231	1187	33.22	4.59	0.75	0.86
5	E	726	699	201.86	4.41	0.75	0.86
5	E	726	699	201.85	4.41	0.75	0.86
6	E	253	243	0.01	6.29	0.75	0.86
6	E	253	243	0.01	6.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.456
H2	0.000	0.000	1.538
Cl3	0.000	1.703	-0.084
Cl4	1.475	-0.852	-0.084
Cl5	-1.475	-0.852	-0.084

	C1	H2	Cl3	Cl4	Cl5
C1		1.0817	1.7869	1.7869	1.7869
H2	1.0817		2.3520	2.3520	2.3520
Cl3	1.7869	2.3520		2.9502	2.9502
Cl4	1.7869	2.3520	2.9502		2.9502
Cl5	1.7869	2.3520	2.9502	2.9502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.597	H2	C1	Cl4	107.597
H2	C1	Cl5	107.597	Cl3	C1	Cl4	111.279
Cl3	C1	Cl5	111.279	Cl4	C1	Cl5	111.279

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: TPSSh/TZVP

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	-0.075
2	H	0.209
3	Cl	-0.045
4	Cl	-0.045
5	Cl	-0.045

	x	y	z	Total
	0.000	0.000	1.220	1.220
CHELPG
AIM
ESP

<r²>	179.102
(<r²>)^1/2	13.383

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: TPSSh/TZVP

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)