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	-268.844374
Energy at 298.15K	-268.853689
Nuclear repulsion energy	283.869006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3223	3097	6.80
2	A₁	3136	3014	7.58
3	A₁	3061	2942	26.84
4	A₁	1610	1547	0.07
5	A₁	1545	1485	0.48
6	A₁	1262	1213	3.35
7	A₁	1157	1112	0.07
8	A₁	944	907	3.44
9	A₁	871	838	13.97
10	A₁	796	765	3.56
11	A₁	749	720	49.46
12	A₁	435	418	6.31
13	A₂	3189	3065	0.00
14	A₂	1324	1273	0.00
15	A₂	1296	1246	0.00
16	A₂	1171	1126	0.00
17	A₂	919	883	0.00
18	A₂	882	848	0.00
19	A₂	734	706	0.00
20	A₂	450	433	0.00
21	B₁	3218	3093	21.55
22	B₁	3126	3004	26.12
23	B₁	1582	1521	1.52
24	B₁	1254	1205	1.89
25	B₁	1121	1077	0.04
26	B₁	1049	1008	1.42
27	B₁	875	841	3.31
28	B₁	684	658	34.32
29	B₁	503	483	6.15
30	B₂	3192	3067	10.52
31	B₂	3131	3009	34.90
32	B₂	1363	1310	19.99
33	B₂	1313	1262	0.71
34	B₂	1187	1141	0.43
35	B₂	971	933	0.04
36	B₂	929	892	2.56
37	B₂	882	847	0.19
38	B₂	789	759	5.70
39	B₂	551	529	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.382
C2	0.000	1.144	0.285
C3	0.000	-1.144	0.285
C4	1.253	0.675	-0.534
C5	1.253	-0.675	-0.534
C6	-1.253	0.675	-0.534
C7	-1.253	-0.675	-0.534
H8	-0.909	0.000	1.997
H9	0.909	0.000	1.997
H10	0.000	2.182	0.624
H11	0.000	-2.182	0.624
H12	1.945	1.345	-1.035
H13	1.945	-1.345	-1.035
H14	-1.945	1.345	-1.035
H15	-1.945	-1.345	-1.035

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5850	1.5850	2.3866	2.3866	2.3866	2.3866	1.0973	1.0973	2.3103	2.3103	3.3813	3.3813	3.3813	3.3813
C2	1.5850		2.2873	1.5683	2.3549	1.5683	2.3549	2.2505	2.2505	1.0924	3.3431	2.3588	3.4228	2.3588	3.4228
C3	1.5850	2.2873		2.3549	1.5683	2.3549	1.5683	2.2505	2.2505	3.3431	1.0924	3.4228	2.3588	3.4228	2.3588
C4	2.3866	1.5683	2.3549		1.3491	2.5055	2.8456	3.3959	2.6413	2.2764	3.3272	1.0858	2.1926	3.3050	3.8146
C5	2.3866	2.3549	1.5683	1.3491		2.8456	2.5055	3.3959	2.6413	3.3272	2.2764	2.1926	1.0858	3.8146	3.3050
C6	2.3866	1.5683	2.3549	2.5055	2.8456		1.3491	2.6413	3.3959	2.2764	3.3272	3.3050	3.8146	1.0858	2.1926
C7	2.3866	2.3549	1.5683	2.8456	2.5055	1.3491		2.6413	3.3959	3.3272	2.2764	3.8146	3.3050	2.1926	1.0858
H8	1.0973	2.2505	2.2505	3.3959	3.3959	2.6413	2.6413		1.8184	2.7338	2.7338	4.3753	4.3753	3.4744	3.4744
H9	1.0973	2.2505	2.2505	2.6413	2.6413	3.3959	3.3959	1.8184		2.7338	2.7338	3.4744	3.4744	4.3753	4.3753
H10	2.3103	1.0924	3.3431	2.2764	3.3272	2.2764	3.3272	2.7338	2.7338		4.3644	2.6895	4.3557	2.6895	4.3557
H11	2.3103	3.3431	1.0924	3.3272	2.2764	3.3272	2.2764	2.7338	2.7338	4.3644		4.3557	2.6895	4.3557	2.6895
H12	3.3813	2.3588	3.4228	1.0858	2.1926	3.3050	3.8146	4.3753	3.4744	2.6895	4.3557		2.6896	3.8891	4.7286
H13	3.3813	3.4228	2.3588	2.1926	1.0858	3.8146	3.3050	4.3753	3.4744	4.3557	2.6895	2.6896		4.7286	3.8891
H14	3.3813	2.3588	3.4228	3.3050	3.8146	1.0858	2.1926	3.4744	4.3753	2.6895	4.3557	3.8891	4.7286		2.6896
H15	3.3813	3.4228	2.3588	3.8146	3.3050	2.1926	1.0858	3.4744	4.3753	4.3557	2.6895	4.7286	3.8891	2.6896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.374	C1	C2	C6	98.374
C1	C2	H10	118.114	C1	C3	C5	98.374
C1	C3	C7	98.374	C1	C3	H11	118.114
C2	C1	C3	92.362	C2	C1	H8	112.809
C2	C1	H9	112.809	C2	C4	C5	107.404
C2	C4	H12	124.419	C2	C6	C7	107.404
C2	C6	H14	124.419	C3	C1	H8	112.809
C3	C1	H9	112.809	C3	C5	C4	107.404
C3	C5	H13	124.419	C3	C7	C6	107.404
C3	C7	H15	124.419	C4	C2	C6	106.025
C4	C2	H10	116.504	C4	C5	H13	128.117
C5	C3	C7	106.025	C5	C3	H11	116.504
C5	C4	H12	128.117	C6	C2	H10	116.504
C6	C7	H15	128.117	C7	C3	H11	116.504
C7	C6	H14	128.117	H8	C1	H9	111.902

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: QCISD/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: QCISD/3-21G*

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)