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	hartrees
Energy at 0K	-1417.016090
Energy at 298.15K	-1417.017939
HF Energy	-1417.016090
Nuclear repulsion energy	264.735222

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	3349	3043	1.11	56.57	0.19	0.32
2	A₁	723	657	6.22	16.05	0.02	0.04
3	A₁	396	360	0.44	7.09	0.11	0.20
4	E	1365	1240	29.45	2.59	0.75	0.86
4	E	1365	1240	29.45	2.59	0.75	0.86
5	E	861	782	143.80	8.09	0.75	0.86
5	E	861	782	143.80	8.09	0.75	0.86
6	E	283	257	0.11	2.10	0.75	0.86
6	E	283	257	0.11	2.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.453
H2	0.000	0.000	1.523
Cl3	0.000	1.675	-0.083
Cl4	1.451	-0.838	-0.083
Cl5	-1.451	-0.838	-0.083

	C1	H2	Cl3	Cl4	Cl5
C1		1.0693	1.7593	1.7593	1.7593
H2	1.0693		2.3208	2.3208	2.3208
Cl3	1.7593	2.3208		2.9020	2.9020
Cl4	1.7593	2.3208	2.9020		2.9020
Cl5	1.7593	2.3208	2.9020	2.9020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.758	H2	C1	Cl4	107.758
H2	C1	Cl5	107.758	Cl3	C1	Cl4	111.129
Cl3	C1	Cl5	111.129	Cl4	C1	Cl5	111.129

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: HF/aug-cc-pVQZ

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	-0.158
2	H	0.456
3	Cl	-0.099
4	Cl	-0.099
5	Cl	-0.099

	x	y	z	Total
	0.000	0.000	1.183	1.183
CHELPG
AIM
ESP

<r²>	174.470
(<r²>)^1/2	13.209

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: HF/aug-cc-pVQZ

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)