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	hartrees
Energy at 0K	-494.441437
Energy at 298.15K	-494.439300
HF Energy	-494.441437
Nuclear repulsion energy	50.446341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2409	2125	0.04
2	A₁	1164	1026	10.31
3	A₁	808	713	11.70
4	E	2640	2329	0.20
4	E	2640	2329	0.20
5	E	1189	1049	3.30
5	E	1189	1049	3.30
6	E	820	724	0.00
6	E	820	724	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.148
Cl2	0.000	0.000	0.670
H3	0.000	1.042	-1.499
H4	0.903	-0.521	-1.499
H5	-0.903	-0.521	-1.499

	C1	Cl2	H3	H4	H5
C1		1.8181	1.0996	1.0996	1.0996
Cl2	1.8181		2.4062	2.4062	2.4062
H3	1.0996	2.4062		1.8052	1.8052
H4	1.0996	2.4062	1.8052		1.8052
H5	1.0996	2.4062	1.8052	1.8052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	D3	108.596	Cl2	C1	D4	108.596
Cl2	C1	D5	108.596	D3	C1	D4	110.332
D3	C1	D5	110.332	D4	C1	D5	110.332

All results from a given calculation for CD₃Cl (methyl chloride d3)

using model chemistry: PBE1PBE/STO-3G

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	-0.200
2	Cl	-0.152
3	H	0.118
4	H	0.118
5	H	0.118

	x	y	z	Total
	0.000	0.000	-2.196	2.196
CHELPG
AIM
ESP

<r²>	36.730
(<r²>)^1/2	6.061

All results from a given calculation for CD3Cl (methyl chloride d3)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for CD₃Cl (methyl chloride d3)