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	-44.269204
Energy at 298.15K	-44.278397
Nuclear repulsion energy	146.149646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3220	3110	8.79
2	A₁	3114	3008	14.99
3	A₁	3061	2956	60.19
4	A₁	1650	1594	0.50
5	A₁	1511	1459	0.47
6	A₁	1255	1212	2.32
7	A₁	1114	1076	0.49
8	A₁	938	906	4.42
9	A₁	886	855	15.43
10	A₁	772	745	1.29
11	A₁	746	721	82.57
12	A₁	421	406	8.26
13	A₂	3188	3078	0.00
14	A₂	1292	1248	0.00
15	A₂	1243	1201	0.00
16	A₂	1124	1085	0.00
17	A₂	912	881	0.00
18	A₂	898	867	0.00
19	A₂	702	678	0.00
20	A₂	433	418	0.00
21	B₁	3218	3107	22.81
22	B₁	3124	3017	51.44
23	B₁	1607	1552	13.54
24	B₁	1228	1186	0.86
25	B₁	1071	1034	2.29
26	B₁	1024	989	1.42
27	B₁	909	878	3.28
28	B₁	674	651	56.25
29	B₁	502	485	9.57
30	B₂	3190	3080	15.24
31	B₂	3110	3003	77.49
32	B₂	1340	1294	25.84
33	B₂	1268	1224	0.35
34	B₂	1179	1139	0.87
35	B₂	958	925	0.31
36	B₂	919	887	3.58
37	B₂	882	852	3.48
38	B₂	800	772	10.91
39	B₂	534	516	1.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.365
C2	0.000	1.134	0.277
C3	0.000	-1.134	0.277
C4	1.253	0.680	-0.525
C5	1.253	-0.680	-0.525
C6	-1.253	0.680	-0.525
C7	-1.253	-0.680	-0.525
H8	-0.907	0.000	1.991
H9	0.907	0.000	1.991
H10	0.000	2.177	0.622
H11	0.000	-2.177	0.622
H12	1.945	1.352	-1.035
H13	1.945	-1.352	-1.035
H14	-1.945	1.352	-1.035
H15	-1.945	-1.352	-1.035

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5715	1.5715	2.3667	2.3667	2.3667	2.3667	1.1028	1.1028	2.3004	2.3004	3.3723	3.3723	3.3723	3.3723
C2	1.5715		2.2686	1.5550	2.3459	1.5550	2.3459	2.2471	2.2471	1.0989	3.3296	2.3566	3.4190	2.3566	3.4190
C3	1.5715	2.2686		2.3459	1.5550	2.3459	1.5550	2.2471	2.2471	3.3296	1.0989	3.4190	2.3566	3.4190	2.3566
C4	2.3667	1.5550	2.3459		1.3600	2.5052	2.8505	3.3852	2.6293	2.2644	3.3241	1.0921	2.2071	3.3075	3.8234
C5	2.3667	2.3459	1.5550	1.3600		2.8505	2.5052	3.3852	2.6293	3.3241	2.2644	2.2071	1.0921	3.8234	3.3075
C6	2.3667	1.5550	2.3459	2.5052	2.8505		1.3600	2.6293	3.3852	2.2644	3.3241	3.3075	3.8234	1.0921	2.2071
C7	2.3667	2.3459	1.5550	2.8505	2.5052	1.3600		2.6293	3.3852	3.3241	2.2644	3.8234	3.3075	2.2071	1.0921
H8	1.1028	2.2471	2.2471	3.3852	3.3852	2.6293	2.6293		1.8147	2.7274	2.7274	4.3735	4.3735	3.4738	3.4738
H9	1.1028	2.2471	2.2471	2.6293	2.6293	3.3852	3.3852	1.8147		2.7274	2.7274	3.4738	3.4738	4.3735	4.3735
H10	2.3004	1.0989	3.3296	2.2644	3.3241	2.2644	3.3241	2.7274	2.7274		4.3548	2.6857	4.3580	2.6857	4.3580
H11	2.3004	3.3296	1.0989	3.3241	2.2644	3.3241	2.2644	2.7274	2.7274	4.3548		4.3580	2.6857	4.3580	2.6857
H12	3.3723	2.3566	3.4190	1.0921	2.2071	3.3075	3.8234	4.3735	3.4738	2.6857	4.3580		2.7049	3.8908	4.7386
H13	3.3723	3.4190	2.3566	2.2071	1.0921	3.8234	3.3075	4.3735	3.4738	4.3580	2.6857	2.7049		4.7386	3.8908
H14	3.3723	2.3566	3.4190	3.3075	3.8234	1.0921	2.2071	3.4738	4.3735	2.6857	4.3580	3.8908	4.7386		2.7049
H15	3.3723	3.4190	2.3566	3.8234	3.3075	2.2071	1.0921	3.4738	4.3735	4.3580	2.6857	4.7386	3.8908	2.7049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.394	C1	C2	C6	98.394
C1	C2	H10	117.870	C1	C3	C5	98.394
C1	C3	C7	98.394	C1	C3	H11	117.870
C2	C1	C3	92.400	C2	C1	H8	113.168
C2	C1	H9	113.168	C2	C4	C5	106.986
C2	C4	H12	124.894	C2	C6	C7	106.986
C2	C6	H14	124.894	C3	C1	H8	113.168
C3	C1	H9	113.168	C3	C5	C4	106.986
C3	C5	H13	124.894	C3	C7	C6	106.986
C3	C7	H15	124.894	C4	C2	C6	107.322
C4	C2	H10	116.069	C4	C5	H13	128.007
C5	C3	C7	107.322	C5	C3	H11	116.069
C5	C4	H12	128.007	C6	C2	H10	116.069
C6	C7	H15	128.007	C7	C3	H11	116.069
C7	C6	H14	128.007	H8	C1	H9	110.721

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: B3LYP/CEP-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	-0.548
2	C	-0.042
3	C	-0.042
4	C	-0.368
5	C	-0.368
6	C	-0.368
7	C	-0.368
8	H	0.187
9	H	0.187
10	H	0.248
11	H	0.248
12	H	0.308
13	H	0.308
14	H	0.308
15	H	0.308

<r²>	127.262
(<r²>)^1/2	11.281

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)