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	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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Atomic number questionable - set to 1
You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-500.017896
Energy at 298.15K	-500.020840
HF Energy	-500.017896
Nuclear repulsion energy	49.948321

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	3149	3149	11.38	116.80	0.01	0.03
2	A₁	1425	1425	9.25	2.07	0.67	0.80
3	A₁	694	694	27.46	23.42	0.34	0.50
4	E	3267	3267	3.29	59.70	0.75	0.86
4	E	3267	3267	3.31	59.68	0.75	0.86
5	E	1528	1528	11.85	20.23	0.75	0.86
5	E	1528	1528	11.84	20.18	0.75	0.86
6	E	1045	1045	5.63	12.10	0.75	0.86
6	E	1045	1045	5.62	12.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.175
Cl2	0.000	0.000	0.680
H3	0.000	1.035	-1.502
H4	0.896	-0.518	-1.502
H5	-0.896	-0.518	-1.502

	C1	Cl2	H3	H4	H5
C1		1.8542	1.0855	1.0855	1.0855
Cl2	1.8542		2.4143	2.4143	2.4143
H3	1.0855	2.4143		1.7929	1.7929
H4	1.0855	2.4143	1.7929		1.7929
H5	1.0855	2.4143	1.7929	1.7929

All results from a given calculation for (Methyl chloride)

using model chemistry: M06-2X/6-31G

States and conformations

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	107.530	Cl2	C1	H4	107.530
Cl2	C1	H5	107.530	H3	C1	H4	111.341
H3	C1	H5	111.341	H4	C1	H5	111.341

Number	Element	Mulliken
1	C	-0.593
2	Cl	-0.053
3	H	0.216
4	H	0.216
5	H	0.216

	x	y	z	Total
	0.000	0.000	-2.470	2.470
CHELPG
AIM
ESP

	x	y	z
x	2.066	0.000	0.000
y	0.000	2.069	-0.001
z	0.000	-0.001	4.294

<r²>	38.199
(<r²>)^1/2	6.181