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	hartrees
Energy at 0K	-1419.309071
Energy at 298.15K	-1419.310755
HF Energy	-1419.309071
Nuclear repulsion energy	263.891246

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	3197	3052	0.51	62.65	0.26	0.41
2	A₁	686	655	5.35	10.54	0.01	0.01
3	A₁	373	356	0.37	6.87	0.19	0.32
4	E	1239	1182	23.60	4.08	0.75	0.86
4	E	1239	1182	23.60	4.08	0.75	0.86
5	E	785	750	163.89	2.78	0.75	0.86
5	E	785	750	163.89	2.78	0.75	0.86
6	E	262	250	0.05	3.36	0.75	0.86
6	E	262	250	0.05	3.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.454
H2	0.000	0.000	1.539
Cl3	0.000	1.680	-0.084
Cl4	1.455	-0.840	-0.084
Cl5	-1.455	-0.840	-0.084

	C1	H2	Cl3	Cl4	Cl5
C1		1.0848	1.7643	1.7643	1.7643
H2	1.0848		2.3358	2.3358	2.3358
Cl3	1.7643	2.3358		2.9106	2.9106
Cl4	1.7643	2.3358	2.9106		2.9106
Cl5	1.7643	2.3358	2.9106	2.9106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.737	H2	C1	Cl4	107.737
H2	C1	Cl5	107.737	Cl3	C1	Cl4	111.148
Cl3	C1	Cl5	111.148	Cl4	C1	Cl5	111.148

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.087
2	H	0.241
3	Cl	-0.051
4	Cl	-0.051
5	Cl	-0.051

	x	y	z	Total
	0.000	0.000	1.145	1.145
CHELPG
AIM
ESP

<r²>	174.772
(<r²>)^1/2	13.220

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)