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	-268.784496
Energy at 298.15K	-268.793840
Nuclear repulsion energy	284.603501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	3112	5.66
2	A₁	3184	3029	6.54
3	A₁	3109	2957	25.64
4	A₁	1589	1511	0.08
5	A₁	1559	1484	0.37
6	A₁	1268	1206	4.64
7	A₁	1164	1107	0.15
8	A₁	953	907	3.26
9	A₁	874	831	12.39
10	A₁	798	759	2.54
11	A₁	749	713	56.79
12	A₁	439	418	6.15
13	A₂	3238	3080	0.00
14	A₂	1332	1268	0.00
15	A₂	1305	1241	0.00
16	A₂	1181	1124	0.00
17	A₂	918	873	0.00
18	A₂	886	843	0.00
19	A₂	740	704	0.00
20	A₂	460	438	0.00
21	B₁	3267	3108	18.36
22	B₁	3182	3027	24.70
23	B₁	1560	1484	1.70
24	B₁	1256	1194	2.99
25	B₁	1129	1074	0.07
26	B₁	1057	1005	1.06
27	B₁	875	832	3.30
28	B₁	684	651	37.42
29	B₁	503	479	7.32
30	B₂	3240	3082	8.95
31	B₂	3179	3024	32.05
32	B₂	1372	1305	20.80
33	B₂	1322	1258	0.54
34	B₂	1185	1127	0.50
35	B₂	975	927	0.02
36	B₂	916	872	2.15
37	B₂	887	844	0.39
38	B₂	796	758	5.39
39	B₂	554	527	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.378
C2	0.000	1.141	0.282
C3	0.000	-1.141	0.282
C4	1.249	0.675	-0.531
C5	1.249	-0.675	-0.531
C6	-1.249	0.675	-0.531
C7	-1.249	-0.675	-0.531
H8	-0.908	0.000	1.989
H9	0.908	0.000	1.989
H10	0.000	2.177	0.619
H11	0.000	-2.177	0.619
H12	1.939	1.343	-1.032
H13	1.939	-1.343	-1.032
H14	-1.939	1.343	-1.032
H15	-1.939	-1.343	-1.032

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5824	1.5824	2.3788	2.3788	2.3788	2.3788	1.0940	1.0940	2.3058	2.3058	3.3715	3.3715	3.3715	3.3715
C2	1.5824		2.2824	1.5612	2.3494	1.5612	2.3494	2.2450	2.2450	1.0894	3.3354	2.3502	3.4137	2.3502	3.4137
C3	1.5824	2.2824		2.3494	1.5612	2.3494	1.5612	2.2450	2.2450	3.3354	1.0894	3.4137	2.3502	3.4137	2.3502
C4	2.3788	1.5612	2.3494		1.3506	2.4984	2.8401	3.3844	2.6304	2.2664	3.3192	1.0826	2.1907	3.2953	3.8061
C5	2.3788	2.3494	1.5612	1.3506		2.8401	2.4984	3.3844	2.6304	3.3192	2.2664	2.1907	1.0826	3.8061	3.2953
C6	2.3788	1.5612	2.3494	2.4984	2.8401		1.3506	2.6304	3.3844	2.2664	3.3192	3.2953	3.8061	1.0826	2.1907
C7	2.3788	2.3494	1.5612	2.8401	2.4984	1.3506		2.6304	3.3844	3.3192	2.2664	3.8061	3.2953	2.1907	1.0826
H8	1.0940	2.2450	2.2450	3.3844	3.3844	2.6304	2.6304		1.8154	2.7278	2.7278	4.3620	4.3620	3.4624	3.4624
H9	1.0940	2.2450	2.2450	2.6304	2.6304	3.3844	3.3844	1.8154		2.7278	2.7278	3.4624	3.4624	4.3620	4.3620
H10	2.3058	1.0894	3.3354	2.2664	3.3192	2.2664	3.3192	2.7278	2.7278		4.3543	2.6791	4.3442	2.6791	4.3442
H11	2.3058	3.3354	1.0894	3.3192	2.2664	3.3192	2.2664	2.7278	2.7278	4.3543		4.3442	2.6791	4.3442	2.6791
H12	3.3715	2.3502	3.4137	1.0826	2.1907	3.2953	3.8061	4.3620	3.4624	2.6791	4.3442		2.6857	3.8772	4.7165
H13	3.3715	3.4137	2.3502	2.1907	1.0826	3.8061	3.2953	4.3620	3.4624	4.3442	2.6791	2.6857		4.7165	3.8772
H14	3.3715	2.3502	3.4137	3.2953	3.8061	1.0826	2.1907	3.4624	4.3620	2.6791	4.3442	3.8772	4.7165		2.6857
H15	3.3715	3.4137	2.3502	3.8061	3.2953	2.1907	1.0826	3.4624	4.3620	4.3442	2.6791	4.7165	3.8772	2.6857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.347	C1	C2	C6	98.347
C1	C2	H10	118.136	C1	C3	C5	98.347
C1	C3	C7	98.347	C1	C3	H11	118.136
C2	C1	C3	92.303	C2	C1	H8	112.750
C2	C1	H9	112.750	C2	C4	C5	107.364
C2	C4	H12	124.495	C2	C6	C7	107.364
C2	C6	H14	124.495	C3	C1	H8	112.750
C3	C1	H9	112.750	C3	C5	C4	107.364
C3	C5	H13	124.495	C3	C7	C6	107.364
C3	C7	H15	124.495	C4	C2	C6	106.293
C4	C2	H10	116.405	C4	C5	H13	128.070
C5	C3	C7	106.293	C5	C3	H11	116.405
C5	C4	H12	128.070	C6	C2	H10	116.405
C6	C7	H15	128.070	C7	C3	H11	116.405
C7	C6	H14	128.070	H8	C1	H9	112.133

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)