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	-269.749063
Energy at 298.15K	-269.758868
HF Energy	-269.749063
Nuclear repulsion energy	289.627765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3373	3057	8.95
2	A₁	3255	2950	15.03
3	A₁	3194	2895	54.01
4	A₁	1793	1625	0.43
5	A₁	1628	1476	0.82
6	A₁	1380	1251	1.99
7	A₁	1223	1108	0.23
8	A₁	1010	915	9.47
9	A₁	959	870	17.50
10	A₁	842	763	3.80
11	A₁	829	751	56.44
12	A₁	458	415	7.34
13	A₂	3343	3030	0.00
14	A₂	1431	1297	0.00
15	A₂	1385	1255	0.00
16	A₂	1226	1111	0.00
17	A₂	1062	962	0.00
18	A₂	974	882	0.00
19	A₂	774	702	0.00
20	A₂	486	440	0.00
21	B₁	3370	3055	21.41
22	B₁	3244	2941	45.88
23	B₁	1750	1586	12.61
24	B₁	1362	1235	0.16
25	B₁	1181	1070	0.65
26	B₁	1127	1022	1.06
27	B₁	977	885	4.75
28	B₁	756	685	38.63
29	B₁	551	500	6.23
30	B₂	3345	3032	17.65
31	B₂	3251	2947	86.31
32	B₂	1469	1332	30.14
33	B₂	1397	1266	0.04
34	B₂	1299	1178	0.76
35	B₂	1087	985	4.86
36	B₂	1019	924	1.39
37	B₂	959	869	0.15
38	B₂	863	783	8.76
39	B₂	598	542	1.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.349
C2	0.000	1.103	0.261
C3	0.000	-1.103	0.261
C4	1.248	0.653	-0.516
C5	1.248	-0.653	-0.516
C6	-1.248	0.653	-0.516
C7	-1.248	-0.653	-0.516
H8	-0.889	0.000	1.965
H9	0.889	0.000	1.965
H10	0.000	2.128	0.593
H11	0.000	-2.128	0.593
H12	1.943	1.318	-0.987
H13	1.943	-1.318	-0.987
H14	-1.943	1.318	-0.987
H15	-1.943	-1.318	-0.987

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5492	1.5492	2.3378	2.3378	2.3378	2.3378	1.0818	1.0818	2.2582	2.2582	3.3123	3.3123	3.3123	3.3123
C2	1.5492		2.2058	1.5378	2.2908	1.5378	2.2908	2.2160	2.2160	1.0772	3.2477	2.3194	3.3459	2.3194	3.3459
C3	1.5492	2.2058		2.2908	1.5378	2.2908	1.5378	2.2160	2.2160	3.2477	1.0772	3.3459	2.3194	3.3459	2.3194
C4	2.3378	1.5378	2.2908		1.3069	2.4965	2.8179	3.3397	2.5910	2.2276	3.2441	1.0705	2.1428	3.2935	3.7805
C5	2.3378	2.2908	1.5378	1.3069		2.8179	2.4965	3.3397	2.5910	3.2441	2.2276	2.1428	1.0705	3.7805	3.2935
C6	2.3378	1.5378	2.2908	2.4965	2.8179		1.3069	2.5910	3.3397	2.2276	3.2441	3.2935	3.7805	1.0705	2.1428
C7	2.3378	2.2908	1.5378	2.8179	2.4965	1.3069		2.5910	3.3397	3.2441	2.2276	3.7805	3.2935	2.1428	1.0705
H8	1.0818	2.2160	2.2160	3.3397	3.3397	2.5910	2.5910		1.7786	2.6836	2.6836	4.2983	4.2983	3.4005	3.4005
H9	1.0818	2.2160	2.2160	2.5910	2.5910	3.3397	3.3397	1.7786		2.6836	2.6836	3.4005	3.4005	4.2983	4.2983
H10	2.2582	1.0772	3.2477	2.2276	3.2441	2.2276	3.2441	2.6836	2.6836		4.2556	2.6319	4.2598	2.6319	4.2598
H11	2.2582	3.2477	1.0772	3.2441	2.2276	3.2441	2.2276	2.6836	2.6836	4.2556		4.2598	2.6319	4.2598	2.6319
H12	3.3123	2.3194	3.3459	1.0705	2.1428	3.2935	3.7805	4.2983	3.4005	2.6319	4.2598		2.6363	3.8858	4.6957
H13	3.3123	3.3459	2.3194	2.1428	1.0705	3.7805	3.2935	4.2983	3.4005	4.2598	2.6319	2.6363		4.6957	3.8858
H14	3.3123	2.3194	3.3459	3.2935	3.7805	1.0705	2.1428	3.4005	4.2983	2.6319	4.2598	3.8858	4.6957		2.6363
H15	3.3123	3.3459	2.3194	3.7805	3.2935	2.1428	1.0705	3.4005	4.2983	4.2598	2.6319	4.6957	3.8858	2.6363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.454	C1	C2	C6	98.454
C1	C2	H10	117.460	C1	C3	C5	98.454
C1	C3	C7	98.454	C1	C3	H11	117.460
C2	C1	C3	90.782	C2	C1	H8	113.569
C2	C1	H9	113.569	C2	C4	C5	106.994
C2	C4	H12	124.586	C2	C6	C7	106.994
C2	C6	H14	124.586	C3	C1	H8	113.569
C3	C1	H9	113.569	C3	C5	C4	106.994
C3	C5	H13	124.586	C3	C7	C6	106.994
C3	C7	H15	124.586	C4	C2	C6	108.533
C4	C2	H10	115.705	C4	C5	H13	128.381
C5	C3	C7	108.533	C5	C3	H11	115.705
C5	C4	H12	128.381	C6	C2	H10	115.705
C6	C7	H15	128.381	C7	C3	H11	115.705
C7	C6	H14	128.381	H8	C1	H9	110.586

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: HF/Def2TZVPP

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	-0.148
2	C	0.141
3	C	0.141
4	C	-0.207
5	C	-0.207
6	C	-0.207
7	C	-0.207
8	H	0.057
9	H	0.057
10	H	0.099
11	H	0.099
12	H	0.095
13	H	0.095
14	H	0.095
15	H	0.095

<r²>	151.417
(<r²>)^1/2	12.305

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)