CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - 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
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

	hartrees
Energy at 0K
Energy at 298.15K	-0.030749
HF Energy	-0.030749
Nuclear repulsion energy	82.792193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	208	222	6.13
2	A'	262	278	1.10
3	A'	680	723	85.65
4	A'	774	823	82.89
5	A'	1172	1245	0.76
6	A'	1195	1270	3.14
7	A'	1245	1322	2.03
8	A'	1269	1348	57.67
9	A'	1278	1358	0.21
10	A'	2711	2880	1.68
11	A'	2724	2894	107.48
12	A"	84	89	5.19
13	A"	758	806	33.04
14	A"	917	974	0.11
15	A"	1058	1124	0.70
16	A"	1149	1221	0.14
17	A"	2638	2802	0.00
18	A"	2662	2828	208.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.630	0.000
C2	1.255	-0.210	0.000
Br3	-1.578	-0.539	0.000
Cl4	2.657	0.911	0.000
H5	-0.070	1.279	0.894
H6	-0.070	1.279	-0.894
H7	1.340	-0.854	0.899
H8	1.340	-0.854	-0.899

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5105	1.9640	2.6719	1.1068	1.1068	2.1922	2.1922
C2	1.5105		2.8525	1.7953	2.1845	2.1845	1.1086	1.1086
Br3	1.9640	2.8525		4.4768	2.5255	2.5255	3.0698	3.0698
Cl4	2.6719	1.7953	4.4768		2.8932	2.8932	2.3787	2.3787
H5	1.1068	2.1845	2.5255	2.8932		1.7880	2.5567	3.1225
H6	1.1068	2.1845	2.5255	2.8932	1.7880		3.1225	2.5567
H7	2.1922	1.1086	3.0698	2.3787	2.5567	3.1225		1.7972
H8	2.1922	1.1086	3.0698	2.3787	3.1225	2.5567	1.7972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	107.541	C1	C2	H7	112.748
C1	C2	H8	112.748	C2	C1	Br3	109.675
C2	C1	Cl4	39.842	C2	C1	H6	112.242
Br3	C1	H5	107.344	Br3	C1	H6	107.344
Cl4	C2	H7	107.633	Cl4	C2	H8	107.633
H5	C1	H6	107.756	H7	C2	H8	108.293

All results from a given calculation for CH₂BrCH₂Cl (1-bromo-2-chloroethane)

using model chemistry: PM6

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K
Energy at 298.15K	-0.026800
HF Energy	-0.026796
Nuclear repulsion energy	83.202625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2715	2884	97.72
2	A	2708	2877	66.41
3	A	2644	2809	90.30
4	A	2640	2804	77.75
5	A	1287	1367	52.45
6	A	1276	1355	17.64
7	A	1232	1309	9.53
8	A	1192	1267	10.00
9	A	1166	1238	7.11
10	A	1106	1175	9.83
11	A	1078	1145	19.34
12	A	902	958	28.99
13	A	854	908	52.24
14	A	708	752	40.62
15	A	598	635	32.49
16	A	389	413	4.16
17	A	264	281	4.63
18	A	53	56	3.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.072	0.943	-0.457
C2	1.247	0.794	0.481
Br3	-1.450	-0.199	0.037
Cl4	2.354	-0.493	-0.090
H5	-0.314	1.981	-0.452
H6	0.331	0.687	-1.503
H7	1.841	1.731	0.525
H8	0.947	0.536	1.518

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5115	1.9654	2.7218	1.1071	1.1083	2.1715	2.1986
C2	1.5115		2.9080	1.7912	2.1721	2.1888	1.1104	1.1097
Br3	1.9654	2.9080		3.8172	2.5064	2.5151	3.8460	2.9123
Cl4	2.7218	1.7912	3.8172		3.6568	2.7357	2.3644	2.3717
H5	1.1071	2.1721	2.5064	3.6568		1.7878	2.3792	2.7498
H6	1.1083	2.1888	2.5151	2.7357	1.7878		2.7362	3.0876
H7	2.1715	1.1104	3.8460	2.3644	2.3792	2.7362		1.7924
H8	2.1986	1.1097	2.9123	2.3717	2.7498	3.0876	1.7924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	110.717	C1	C2	H7	110.905
C1	C2	H8	113.129	C2	C1	Br3	112.872
C2	C1	Cl4	37.990	C2	C1	H6	112.419
Br3	C1	H5	105.923	Br3	C1	H6	106.467
Cl4	C2	H7	106.787	Cl4	C2	H8	107.344
H5	C1	H6	107.606	H7	C2	H8	107.675

All results from a given calculation for CH2BrCH2Cl (1-bromo-2-chloroethane)

using model chemistry: PM6

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂BrCH₂Cl (1-bromo-2-chloroethane)