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	-270.406568
Energy at 298.15K	-270.416223
Nuclear repulsion energy	289.360626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3370	3113	7.59
2	A₁	3253	3005	11.34
3	A₁	3198	2954	40.50
4	A₁	1773	1638	0.08
5	A₁	1605	1482	0.17
6	A₁	1352	1249	2.50
7	A₁	1203	1111	0.22
8	A₁	1006	929	4.47
9	A₁	958	885	9.59
10	A₁	833	769	0.53
11	A₁	803	742	55.87
12	A₁	452	418	5.12
13	A₂	3341	3086	0.00
14	A₂	1404	1297	0.00
15	A₂	1352	1249	0.00
16	A₂	1203	1111	0.00
17	A₂	993	917	0.00
18	A₂	977	903	0.00
19	A₂	756	699	0.00
20	A₂	474	438	0.00
21	B₁	3367	3111	21.73
22	B₁	3257	3008	37.31
23	B₁	1732	1600	3.70
24	B₁	1338	1236	0.41
25	B₁	1157	1068	0.56
26	B₁	1105	1021	0.64
27	B₁	983	908	2.24
28	B₁	732	676	33.33
29	B₁	541	500	5.35
30	B₂	3343	3088	11.49
31	B₂	3250	3002	61.10
32	B₂	1436	1326	24.22
33	B₂	1363	1259	0.00
34	B₂	1271	1174	0.50
35	B₂	1032	953	0.84
36	B₂	995	919	3.15
37	B₂	947	875	0.84
38	B₂	863	797	8.02
39	B₂	584	540	1.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.344
C2	0.000	1.113	0.271
C3	0.000	-1.113	0.271
C4	1.235	0.663	-0.518
C5	1.235	-0.663	-0.518
C6	-1.235	0.663	-0.518
C7	-1.235	-0.663	-0.518
H8	-0.893	0.000	1.965
H9	0.893	0.000	1.965
H10	0.000	2.144	0.611
H11	0.000	-2.144	0.611
H12	1.925	1.328	-1.012
H13	1.925	-1.328	-1.012
H14	-1.925	1.328	-1.012
H15	-1.925	-1.328	-1.012

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5464	1.5464	2.3308	2.3308	2.3308	2.3308	1.0876	1.0876	2.2664	2.2664	3.3193	3.3193	3.3193	3.3193
C2	1.5464		2.2268	1.5333	2.3029	1.5333	2.3029	2.2149	2.2149	1.0854	3.2754	2.3228	3.3628	2.3228	3.3628
C3	1.5464	2.2268		2.3029	1.5333	2.3029	1.5333	2.2149	2.2149	3.2754	1.0854	3.3628	2.3228	3.3628	2.3228
C4	2.3308	1.5333	2.3029		1.3258	2.4702	2.8036	3.3366	2.5922	2.2347	3.2680	1.0776	2.1638	3.2664	3.7670
C5	2.3308	2.3029	1.5333	1.3258		2.8036	2.4702	3.3366	2.5922	3.2680	2.2347	2.1638	1.0776	3.7670	3.2664
C6	2.3308	1.5333	2.3029	2.4702	2.8036		1.3258	2.5922	3.3366	2.2347	3.2680	3.2664	3.7670	1.0776	2.1638
C7	2.3308	2.3029	1.5333	2.8036	2.4702	1.3258		2.5922	3.3366	3.2680	2.2347	3.7670	3.2664	2.1638	1.0776
H8	1.0876	2.2149	2.2149	3.3366	3.3366	2.5922	2.5922		1.7866	2.6889	2.6889	4.3084	4.3084	3.4184	3.4184
H9	1.0876	2.2149	2.2149	2.5922	2.5922	3.3366	3.3366	1.7866		2.6889	2.6889	3.4184	3.4184	4.3084	4.3084
H10	2.2664	1.0854	3.2754	2.2347	3.2680	2.2347	3.2680	2.6889	2.6889		4.2887	2.6463	4.2885	2.6463	4.2885
H11	2.2664	3.2754	1.0854	3.2680	2.2347	3.2680	2.2347	2.6889	2.6889	4.2887		4.2885	2.6463	4.2885	2.6463
H12	3.3193	2.3228	3.3628	1.0776	2.1638	3.2664	3.7670	4.3084	3.4184	2.6463	4.2885		2.6555	3.8491	4.6762
H13	3.3193	3.3628	2.3228	2.1638	1.0776	3.7670	3.2664	4.3084	3.4184	4.2885	2.6463	2.6555		4.6762	3.8491
H14	3.3193	2.3228	3.3628	3.2664	3.7670	1.0776	2.1638	3.4184	4.3084	2.6463	4.2885	3.8491	4.6762		2.6555
H15	3.3193	3.3628	2.3228	3.7670	3.2664	2.1638	1.0776	3.4184	4.3084	4.2885	2.6463	4.6762	3.8491	2.6555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.372	C1	C2	C6	98.372
C1	C2	H10	117.829	C1	C3	C5	98.372
C1	C3	C7	98.372	C1	C3	H11	117.829
C2	C1	C3	92.106	C2	C1	H8	113.321
C2	C1	H9	113.321	C2	C4	C5	107.085
C2	C4	H12	124.747	C2	C6	C7	107.085
C2	C6	H14	124.747	C3	C1	H8	113.321
C3	C1	H9	113.321	C3	C5	C4	107.085
C3	C5	H13	124.747	C3	C7	C6	107.085
C3	C7	H15	124.747	C4	C2	C6	107.324
C4	C2	H10	116.103	C4	C5	H13	128.094
C5	C3	C7	107.324	C5	C3	H11	116.103
C5	C4	H12	128.094	C6	C2	H10	116.103
C6	C7	H15	128.094	C7	C3	H11	116.103
C7	C6	H14	128.094	H8	C1	H9	110.437

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: CID/6-31G*

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

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)