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	hartrees
Energy at 0K	-500.125456
Energy at 298.15K	-500.123328
HF Energy	-500.125456
Nuclear repulsion energy	51.184746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2214	2122	15.97
2	A₁	1029	986	17.86
3	A₁	714	685	19.66
4	E	2388	2288	1.93
4	E	2388	2288	1.93
5	E	1055	1011	3.66
5	E	1055	1011	3.66
6	E	765	734	0.94
6	E	765	734	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.127
Cl2	0.000	0.000	0.658
H3	0.000	1.038	-1.475
H4	0.899	-0.519	-1.475
H5	-0.899	-0.519	-1.475

	C1	Cl2	H3	H4	H5
C1		1.7855	1.0951	1.0951	1.0951
Cl2	1.7855		2.3727	2.3727	2.3727
H3	1.0951	2.3727		1.7985	1.7985
H4	1.0951	2.3727	1.7985		1.7985
H5	1.0951	2.3727	1.7985	1.7985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	D3	108.522	Cl2	C1	D4	108.522
Cl2	C1	D5	108.522	D3	C1	D4	110.403
D3	C1	D5	110.403	D4	C1	D5	110.403

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

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.132
2	Cl	-0.157
3	H	0.097
4	H	0.097
5	H	0.097

	x	y	z	Total
	0.000	0.000	-1.953	1.953
CHELPG
AIM
ESP

<r²>	36.628
(<r²>)^1/2	6.052

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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