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	-271.270783
Energy at 298.15K	-271.279936
Nuclear repulsion energy	283.591455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3154	13.13
2	A₁	3070	3046	13.63
3	A₁	2995	2972	49.01
4	A₁	1596	1584	0.31
5	A₁	1492	1481	0.22
6	A₁	1226	1217	1.95
7	A₁	1117	1109	0.16
8	A₁	925	918	2.88
9	A₁	843	837	10.38
10	A₁	770	764	1.95
11	A₁	732	727	46.49
12	A₁	423	420	4.07
13	A₂	3145	3121	0.00
14	A₂	1270	1261	0.00
15	A₂	1252	1243	0.00
16	A₂	1117	1108	0.00
17	A₂	892	885	0.00
18	A₂	863	856	0.00
19	A₂	709	704	0.00
20	A₂	445	442	0.00
21	B₁	3174	3150	38.60
22	B₁	3059	3036	45.67
23	B₁	1559	1547	6.46
24	B₁	1212	1202	1.64
25	B₁	1079	1071	0.12
26	B₁	1029	1022	0.34
27	B₁	848	841	1.89
28	B₁	663	658	33.14
29	B₁	495	491	6.35
30	B₂	3147	3123	21.10
31	B₂	3066	3043	68.86
32	B₂	1320	1310	17.74
33	B₂	1271	1261	0.00
34	B₂	1141	1132	0.90
35	B₂	939	932	0.00
36	B₂	915	908	3.60
37	B₂	853	846	1.44
38	B₂	775	769	5.05
39	B₂	540	536	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.378
C2	0.000	1.140	0.274
C3	0.000	-1.140	0.274
C4	1.261	0.676	-0.528
C5	1.261	-0.676	-0.528
C6	-1.261	0.676	-0.528
C7	-1.261	-0.676	-0.528
H8	-0.907	0.000	2.003
H9	0.907	0.000	2.003
H10	0.000	2.184	0.613
H11	0.000	-2.184	0.613
H12	1.953	1.354	-1.028
H13	1.953	-1.354	-1.028
H14	-1.953	1.354	-1.028
H15	-1.953	-1.354	-1.028

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5870	1.5870	2.3837	2.3837	2.3837	2.3837	1.1017	1.1017	2.3140	2.3140	3.3820	3.3820	3.3820	3.3820
C2	1.5870		2.2805	1.5649	2.3525	1.5649	2.3525	2.2610	2.2610	1.0973	3.3414	2.3572	3.4255	2.3572	3.4255
C3	1.5870	2.2805		2.3525	1.5649	2.3525	1.5649	2.2610	2.2610	3.3414	1.0973	3.4255	2.3572	3.4255	2.3572
C4	2.3837	1.5649	2.3525		1.3528	2.5216	2.8616	3.4010	2.6441	2.2727	3.3278	1.0902	2.2030	3.3225	3.8345
C5	2.3837	2.3525	1.5649	1.3528		2.8616	2.5216	3.4010	2.6441	3.3278	2.2727	2.2030	1.0902	3.8345	3.3225
C6	2.3837	1.5649	2.3525	2.5216	2.8616		1.3528	2.6441	3.4010	2.2727	3.3278	3.3225	3.8345	1.0902	2.2030
C7	2.3837	2.3525	1.5649	2.8616	2.5216	1.3528		2.6441	3.4010	3.3278	2.2727	3.8345	3.3225	2.2030	1.0902
H8	1.1017	2.2610	2.2610	3.4010	3.4010	2.6441	2.6441		1.8144	2.7431	2.7431	4.3821	4.3821	3.4807	3.4807
H9	1.1017	2.2610	2.2610	2.6441	2.6441	3.4010	3.4010	1.8144		2.7431	2.7431	3.4807	3.4807	4.3821	4.3821
H10	2.3140	1.0973	3.3414	2.2727	3.3278	2.2727	3.3278	2.7431	2.7431		4.3678	2.6824	4.3621	2.6824	4.3621
H11	2.3140	3.3414	1.0973	3.3278	2.2727	3.3278	2.2727	2.7431	2.7431	4.3678		4.3621	2.6824	4.3621	2.6824
H12	3.3820	2.3572	3.4255	1.0902	2.2030	3.3225	3.8345	4.3821	3.4807	2.6824	4.3621		2.7090	3.9064	4.7538
H13	3.3820	3.4255	2.3572	2.2030	1.0902	3.8345	3.3225	4.3821	3.4807	4.3621	2.6824	2.7090		4.7538	3.9064
H14	3.3820	2.3572	3.4255	3.3225	3.8345	1.0902	2.2030	3.4807	4.3821	2.6824	4.3621	3.9064	4.7538		2.7090
H15	3.3820	3.4255	2.3572	3.8345	3.3225	2.2030	1.0902	3.4807	4.3821	4.3621	2.6824	4.7538	3.9064	2.7090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.267	C1	C2	C6	98.267
C1	C2	H10	117.946	C1	C3	C5	98.267
C1	C3	C7	98.267	C1	C3	H11	117.946
C2	C1	C3	91.861	C2	C1	H8	113.243
C2	C1	H9	113.243	C2	C4	C5	107.241
C2	C4	H12	124.213	C2	C6	C7	107.241
C2	C6	H14	124.213	C3	C1	H8	113.243
C3	C1	H9	113.243	C3	C5	C4	107.241
C3	C5	H13	124.213	C3	C7	C6	107.241
C3	C7	H15	124.213	C4	C2	C6	107.345
C4	C2	H10	116.122	C4	C5	H13	128.459
C5	C3	C7	107.345	C5	C3	H11	116.122
C5	C4	H12	128.459	C6	C2	H10	116.122
C6	C7	H15	128.459	C7	C3	H11	116.122
C7	C6	H14	128.459	H8	C1	H9	110.865

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: BLYP/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

Number	Element	Mulliken
1	C	-0.172
2	C	-0.217
3	C	-0.217
4	C	-0.045
5	C	-0.045
6	C	-0.045
7	C	-0.045
8	H	0.110
9	H	0.110
10	H	0.082
11	H	0.082
12	H	0.100
13	H	0.100
14	H	0.100
15	H	0.100

<r²>	156.263
(<r²>)^1/2	12.501

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)