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	hartrees
Energy at 0K	-1412.465362
Energy at 298.15K	-1412.466879
HF Energy	-1412.465362
Nuclear repulsion energy	254.221975

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	3265	3117	1.96	73.06	0.26	0.42
2	A₁	619	591	9.48	13.42	0.00	0.00
3	A₁	340	325	0.82	12.94	0.28	0.44
4	E	1231	1175	21.32	8.76	0.75	0.86
4	E	1231	1175	21.32	8.76	0.75	0.86
5	E	713	681	180.36	5.11	0.75	0.86
5	E	713	681	180.36	5.11	0.75	0.86
6	E	246	235	0.33	8.18	0.75	0.86
6	E	246	235	0.33	8.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.491
H2	0.000	0.000	1.573
Cl3	0.000	1.743	-0.089
Cl4	1.510	-0.872	-0.089
Cl5	-1.510	-0.872	-0.089

	C1	H2	Cl3	Cl4	Cl5
C1		1.0820	1.8371	1.8371	1.8371
H2	1.0820		2.4082	2.4082	2.4082
Cl3	1.8371	2.4082		3.0196	3.0196
Cl4	1.8371	2.4082	3.0196		3.0196
Cl5	1.8371	2.4082	3.0196	3.0196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	108.385	H2	C1	Cl4	108.385
H2	C1	Cl5	108.385	Cl3	C1	Cl4	110.535
Cl3	C1	Cl5	110.535	Cl4	C1	Cl5	110.535

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: mPW1PW91/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken
1	C	-0.806
2	H	0.382
3	Cl	0.141
4	Cl	0.141
5	Cl	0.141

	x	y	z	Total
	0.000	0.000	1.588	1.588
CHELPG
AIM
ESP

<r²>	187.265
(<r²>)^1/2	13.684

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)