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	-2803.282927
Energy at 298.15K	-2803.291017
HF Energy	-2803.282927
Nuclear repulsion energy	430.711268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3223	3102	2.20
2	A₁	3210	3090	18.57
3	A₁	3186	3067	0.29
4	A₁	1625	1565	30.09
5	A₁	1512	1455	35.64
6	A₁	1204	1159	0.04
7	A₁	1091	1050	21.09
8	A₁	1037	998	18.70
9	A₁	986	949	19.29
10	A₁	673	648	20.85
11	A₁	319	307	1.91
12	A₂	985	948	0.00
13	A₂	849	817	0.00
14	A₂	417	401	0.00
15	B₁	1009	972	0.24
16	B₁	934	899	2.39
17	B₁	782	752	25.77
18	B₁	721	694	56.73
19	B₁	534	514	13.01
20	B₁	198	191	0.23
21	B₂	3220	3100	9.68
22	B₂	3195	3075	12.27
23	B₂	1628	1567	1.74
24	B₂	1476	1421	6.21
25	B₂	1360	1309	0.86
26	B₂	1336	1286	0.34
27	B₂	1185	1140	0.04
28	B₂	1097	1055	4.96
29	B₂	611	588	0.26
30	B₂	247	237	0.00

Atom	y (Å)	z (Å)
Br1	0.000	1.804
C2	0.000	-0.094
C3	1.218	-0.777
C4	-1.218	-0.777
C5	1.209	-2.176
C6	-1.209	-2.176
C7	0.000	-2.880
H8	2.154	-0.227
H9	-2.154	-0.227
H10	2.154	-2.713
H11	-2.154	-2.713
H12	0.000	-3.966

	Br1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Br1		1.8974	2.8535	2.8535	4.1596	4.1596	4.6839	2.9604	2.9604	5.0041	5.0041	5.7700
C2	1.8974		1.3967	1.3967	2.4082	2.4082	2.7865	2.1580	2.1580	3.3912	3.3912	3.8726
C3	2.8535	1.3967		2.4367	1.3996	2.8022	2.4309	1.0850	3.4167	2.1506	3.8886	3.4144
C4	2.8535	1.3967	2.4367		2.8022	1.3996	2.4309	3.4167	1.0850	3.8886	2.1506	3.4144
C5	4.1596	2.4082	1.3996	2.8022		2.4187	1.3993	2.1658	3.8872	1.0864	3.4057	2.1603
C6	4.1596	2.4082	2.8022	1.3996	2.4187		1.3993	3.8872	2.1658	3.4057	1.0864	2.1603
C7	4.6839	2.7865	2.4309	2.4309	1.3993	1.3993		3.4172	3.4172	2.1602	2.1602	1.0861
H8	2.9604	2.1580	1.0850	3.4167	2.1658	3.8872	3.4172		4.3078	2.4859	4.9735	4.3151
H9	2.9604	2.1580	3.4167	1.0850	3.8872	2.1658	3.4172	4.3078		4.9735	2.4859	4.3151
H10	5.0041	3.3912	2.1506	3.8886	1.0864	3.4057	2.1602	2.4859	4.9735		4.3075	2.4918
H11	5.0041	3.3912	3.8886	2.1506	3.4057	1.0864	2.1602	4.9735	2.4859	4.3075		2.4918
H12	5.7700	3.8726	3.4144	3.4144	2.1603	2.1603	1.0861	4.3151	4.3151	2.4918	2.4918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br1	C2	C3	119.273	Br1	C2	C4	119.273
C2	C3	C5	118.905	C2	C3	H8	120.303
C2	C4	C6	118.905	C2	C4	H9	120.303
C3	C2	C4	121.454	C3	C5	C7	120.571
C3	C5	H10	119.253	C4	C6	C7	120.571
C4	C6	H11	119.253	C5	C3	H8	120.792
C5	C7	C6	119.593	C5	C7	H12	120.203
C6	C4	H9	120.792	C6	C7	H12	120.203
C7	C5	H10	120.176	C7	C6	H11	120.176

All results from a given calculation for C₆H₅Br (bromobenzene)

using model chemistry: TPSSh/6-31+G**

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. 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

Number	Element	Mulliken
1	Br	-0.096
2	C	0.251
3	C	-0.361
4	C	-0.361
5	C	0.018
6	C	0.018
7	C	-0.273
8	H	0.167
9	H	0.167
10	H	0.157
11	H	0.157
12	H	0.155

<r²>	343.931
(<r²>)^1/2	18.545

All results from a given calculation for C6H5Br (bromobenzene)

using model chemistry: TPSSh/6-31+G**

States and conformations

All results from a given calculation for C₆H₅Br (bromobenzene)