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	-271.456427
Energy at 298.15K	-271.465811
HF Energy	-271.456427
Nuclear repulsion energy	288.495906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3116	8.24
2	A₁	3144	3007	9.02
3	A₁	3069	2936	45.63
4	A₁	1685	1612	0.20
5	A₁	1492	1427	2.13
6	A₁	1264	1209	4.38
7	A₁	1138	1088	0.16
8	A₁	959	917	3.42
9	A₁	900	861	9.93
10	A₁	791	757	1.36
11	A₁	752	719	58.78
12	A₁	426	408	7.06
13	A₂	3229	3088	0.00
14	A₂	1310	1253	0.00
15	A₂	1269	1214	0.00
16	A₂	1142	1092	0.00
17	A₂	945	904	0.00
18	A₂	918	878	0.00
19	A₂	725	694	0.00
20	A₂	457	437	0.00
21	B₁	3255	3113	19.65
22	B₁	3133	2997	35.33
23	B₁	1642	1571	6.53
24	B₁	1239	1185	2.34
25	B₁	1091	1044	0.83
26	B₁	1034	989	0.77
27	B₁	917	877	2.08
28	B₁	674	645	37.19
29	B₁	500	478	7.72
30	B₂	3230	3090	12.03
31	B₂	3141	3005	61.92
32	B₂	1353	1294	27.28
33	B₂	1282	1227	0.18
34	B₂	1189	1137	0.63
35	B₂	983	940	1.21
36	B₂	951	909	2.67
37	B₂	898	859	1.88
38	B₂	819	783	9.49
39	B₂	554	530	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.352
C2	0.000	1.111	0.264
C3	0.000	-1.111	0.264
C4	1.246	0.662	-0.518
C5	1.246	-0.662	-0.518
C6	-1.246	0.662	-0.518
C7	-1.246	-0.662	-0.518
H8	-0.900	0.000	1.972
H9	0.900	0.000	1.972
H10	0.000	2.144	0.604
H11	0.000	-2.144	0.604
H12	1.940	1.338	-0.999
H13	1.940	-1.338	-0.999
H14	-1.940	1.338	-0.999
H15	-1.940	-1.338	-0.999

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5547	1.5547	2.3430	2.3430	2.3430	2.3430	1.0931	1.0931	2.2708	2.2708	3.3284	3.3284	3.3284	3.3284
C2	1.5547		2.2217	1.5387	2.3040	1.5387	2.3040	2.2272	2.2272	1.0874	3.2724	2.3258	3.3697	2.3258	3.3697
C3	1.5547	2.2217		2.3040	1.5387	2.3040	1.5387	2.2272	2.2272	3.2724	1.0874	3.3697	2.3258	3.3697	2.3258
C4	2.3430	1.5387	2.3040		1.3237	2.4927	2.8224	3.3537	2.5998	2.2381	3.2687	1.0811	2.1705	3.2924	3.7924
C5	2.3430	2.3040	1.5387	1.3237		2.8224	2.4927	3.3537	2.5998	3.2687	2.2381	2.1705	1.0811	3.7924	3.2924
C6	2.3430	1.5387	2.3040	2.4927	2.8224		1.3237	2.5998	3.3537	2.2381	3.2687	3.2924	3.7924	1.0811	2.1705
C7	2.3430	2.3040	1.5387	2.8224	2.4927	1.3237		2.5998	3.3537	3.2687	2.2381	3.7924	3.2924	2.1705	1.0811
H8	1.0931	2.2272	2.2272	3.3537	3.3537	2.5998	2.5998		1.8007	2.6979	2.6979	4.3221	4.3221	3.4197	3.4197
H9	1.0931	2.2272	2.2272	2.5998	2.5998	3.3537	3.3537	1.8007		2.6979	2.6979	3.4197	3.4197	4.3221	4.3221
H10	2.2708	1.0874	3.2724	2.2381	3.2687	2.2381	3.2687	2.6979	2.6979		4.2878	2.6420	4.2958	2.6420	4.2958
H11	2.2708	3.2724	1.0874	3.2687	2.2381	3.2687	2.2381	2.6979	2.6979	4.2878		4.2958	2.6420	4.2958	2.6420
H12	3.3284	2.3258	3.3697	1.0811	2.1705	3.2924	3.7924	4.3221	3.4197	2.6420	4.2958		2.6759	3.8799	4.7132
H13	3.3284	3.3697	2.3258	2.1705	1.0811	3.7924	3.2924	4.3221	3.4197	4.2958	2.6420	2.6759		4.7132	3.8799
H14	3.3284	2.3258	3.3697	3.2924	3.7924	1.0811	2.1705	3.4197	4.3221	2.6420	4.2958	3.8799	4.7132		2.6759
H15	3.3284	3.3697	2.3258	3.7924	3.2924	2.1705	1.0811	3.4197	4.3221	4.2958	2.6420	4.7132	3.8799	2.6759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.474	C1	C2	C6	98.474
C1	C2	H10	117.413	C1	C3	C5	98.474
C1	C3	C7	98.474	C1	C3	H11	117.413
C2	C1	C3	91.203	C2	C1	H8	113.375
C2	C1	H9	113.375	C2	C4	C5	106.967
C2	C4	H12	124.270	C2	C6	C7	106.967
C2	C6	H14	124.270	C3	C1	H8	113.375
C3	C1	H9	113.375	C3	C5	C4	106.967
C3	C5	H13	124.270	C3	C7	C6	106.967
C3	C7	H15	124.270	C4	C2	C6	108.197
C4	C2	H10	115.849	C4	C5	H13	128.712
C5	C3	C7	108.197	C5	C3	H11	115.849
C5	C4	H12	128.712	C6	C2	H10	115.849
C6	C7	H15	128.712	C7	C3	H11	115.849
C7	C6	H14	128.712	H8	C1	H9	110.908

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: wB97X-D/6-311G**

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	C	-0.123
2	C	-0.271
3	C	-0.271
4	C	-0.064
5	C	-0.064
6	C	-0.064
7	C	-0.064
8	H	0.126
9	H	0.126
10	H	0.121
11	H	0.121
12	H	0.107
13	H	0.107
14	H	0.107
15	H	0.107

<r²>	151.837
(<r²>)^1/2	12.322

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)