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	-271.433453
Energy at 298.15K	-271.442785
Nuclear repulsion energy	288.306368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3233	3113	10.88
2	A₁	3127	3011	11.40
3	A₁	3058	2944	51.45
4	A₁	1664	1602	0.13
5	A₁	1498	1443	1.64
6	A₁	1263	1216	5.18
7	A₁	1131	1089	0.35
8	A₁	956	921	2.57
9	A₁	899	865	9.51
10	A₁	788	758	0.76
11	A₁	749	721	63.95
12	A₁	427	411	6.60
13	A₂	3204	3085	0.00
14	A₂	1301	1252	0.00
15	A₂	1267	1220	0.00
16	A₂	1140	1098	0.00
17	A₂	924	890	0.00
18	A₂	909	875	0.00
19	A₂	723	696	0.00
20	A₂	455	438	0.00
21	B₁	3230	3110	26.49
22	B₁	3120	3003	40.83
23	B₁	1621	1561	7.26
24	B₁	1237	1191	2.90
25	B₁	1084	1044	0.85
26	B₁	1037	998	0.62
27	B₁	913	879	2.07
28	B₁	672	647	40.05
29	B₁	505	486	8.27
30	B₂	3206	3087	19.46
31	B₂	3125	3008	67.45
32	B₂	1345	1295	27.51
33	B₂	1277	1229	0.10
34	B₂	1183	1138	0.88
35	B₂	973	937	0.26
36	B₂	934	900	3.13
37	B₂	893	860	2.90
38	B₂	817	787	8.95
39	B₂	550	529	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.349
C2	0.000	1.119	0.273
C3	0.000	-1.119	0.273
C4	1.238	0.666	-0.519
C5	1.238	-0.666	-0.519
C6	-1.238	0.666	-0.519
C7	-1.238	-0.666	-0.519
H8	-0.899	0.000	1.971
H9	0.899	0.000	1.971
H10	0.000	2.154	0.616
H11	0.000	-2.154	0.616
H12	1.925	1.335	-1.024
H13	1.925	-1.335	-1.024
H14	-1.925	1.335	-1.024
H15	-1.925	-1.335	-1.024

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5519	1.5519	2.3378	2.3378	2.3378	2.3378	1.0936	1.0936	2.2754	2.2754	3.3344	3.3344	3.3344	3.3344
C2	1.5519		2.2373	1.5378	2.3119	1.5378	2.3119	2.2232	2.2232	1.0904	3.2905	2.3313	3.3773	2.3313	3.3773
C3	1.5519	2.2373		2.3119	1.5378	2.3119	1.5378	2.2232	2.2232	3.2905	1.0904	3.3773	2.3313	3.3773	2.3313
C4	2.3378	1.5378	2.3119		1.3321	2.4756	2.8113	3.3484	2.5997	2.2435	3.2821	1.0835	2.1747	3.2716	3.7761
C5	2.3378	2.3119	1.5378	1.3321		2.8113	2.4756	3.3484	2.5997	3.2821	2.2435	2.1747	1.0835	3.7761	3.2716
C6	2.3378	1.5378	2.3119	2.4756	2.8113		1.3321	2.5997	3.3484	2.2435	3.2821	3.2716	3.7761	1.0835	2.1747
C7	2.3378	2.3119	1.5378	2.8113	2.4756	1.3321		2.5997	3.3484	3.2821	2.2435	3.7761	3.2716	2.1747	1.0835
H8	1.0936	2.2232	2.2232	3.3484	3.3484	2.5997	2.5997		1.7989	2.6992	2.6992	4.3277	4.3277	3.4358	3.4358
H9	1.0936	2.2232	2.2232	2.5997	2.5997	3.3484	3.3484	1.7989		2.6992	2.6992	3.4358	3.4358	4.3277	4.3277
H10	2.2754	1.0904	3.2905	2.2435	3.2821	2.2435	3.2821	2.6992	2.6992		4.3079	2.6580	4.3085	2.6580	4.3085
H11	2.2754	3.2905	1.0904	3.2821	2.2435	3.2821	2.2435	2.6992	2.6992	4.3079		4.3085	2.6580	4.3085	2.6580
H12	3.3344	2.3313	3.3773	1.0835	2.1747	3.2716	3.7761	4.3277	3.4358	2.6580	4.3085		2.6691	3.8493	4.6841
H13	3.3344	3.3773	2.3313	2.1747	1.0835	3.7761	3.2716	4.3277	3.4358	4.3085	2.6580	2.6691		4.6841	3.8493
H14	3.3344	2.3313	3.3773	3.2716	3.7761	1.0835	2.1747	3.4358	4.3277	2.6580	4.3085	3.8493	4.6841		2.6691
H15	3.3344	3.3773	2.3313	3.7761	3.2716	2.1747	1.0835	3.4358	4.3277	4.3085	2.6580	4.6841	3.8493	2.6691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.335	C1	C2	C6	98.335
C1	C2	H10	117.828	C1	C3	C5	98.335
C1	C3	C7	98.335	C1	C3	H11	117.828
C2	C1	C3	92.244	C2	C1	H8	113.221
C2	C1	H9	113.221	C2	C4	C5	107.117
C2	C4	H12	124.677	C2	C6	C7	107.117
C2	C6	H14	124.677	C3	C1	H8	113.221
C3	C1	H9	113.221	C3	C5	C4	107.117
C3	C5	H13	124.677	C3	C7	C6	107.117
C3	C7	H15	124.677	C4	C2	C6	107.207
C4	C2	H10	116.178	C4	C5	H13	128.095
C5	C3	C7	107.207	C5	C3	H11	116.178
C5	C4	H12	128.095	C6	C2	H10	116.178
C6	C7	H15	128.095	C7	C3	H11	116.178
C7	C6	H14	128.095	H8	C1	H9	110.660

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: B3PW91/6-311G*

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	-0.361
2	C	-0.355
3	C	-0.355
4	C	-0.144
5	C	-0.144
6	C	-0.144
7	C	-0.144
8	H	0.223
9	H	0.223
10	H	0.204
11	H	0.204
12	H	0.198
13	H	0.198
14	H	0.198
15	H	0.198

<r²>	151.978
(<r²>)^1/2	12.328

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)