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	-308.222010
Energy at 298.15K	-308.226810
HF Energy	-308.222010
Nuclear repulsion energy	300.498945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3314	3186	10.32
2	A₁	3247	3121	10.41
3	A₁	3223	3098	8.56
4	A₁	1834	1763	520.00
5	A₁	1597	1535	115.12
6	A₁	1503	1445	84.36
7	A₁	1410	1355	96.68
8	A₁	1228	1181	19.99
9	A₁	1080	1038	10.37
10	A₁	1031	991	9.45
11	A₁	954	917	10.68
12	A₁	887	853	37.41
13	A₁	490	471	0.03
14	A₂	934	898	0.00
15	A₂	903	868	0.00
16	A₂	702	675	0.00
17	A₂	592	569	0.00
18	A₂	211	203	0.00
19	B₁	882	848	0.00
20	B₁	770	740	49.16
21	B₁	744	715	59.50
22	B₁	639	615	4.12
23	B₁	446	428	7.08
24	B₁	137	132	5.23
25	B₂	3272	3146	4.48
26	B₂	3239	3114	23.45
27	B₂	3211	3087	2.71
28	B₂	1591	1529	0.26
29	B₂	1343	1291	0.23
30	B₂	1225	1178	1.37
31	B₂	1120	1077	15.26
32	B₂	1098	1056	7.49
33	B₂	949	912	7.32
34	B₂	827	796	1.56
35	B₂	499	480	0.84
36	B₂	147	142	1.76

Atom	y (Å)	z (Å)
C1	0.000	-0.045
C2	0.000	1.303
C3	0.662	2.563
C4	-0.662	2.563
C5	1.168	-0.909
C6	-1.168	-0.909
C7	0.726	-2.196
C8	-0.726	-2.196
H9	1.580	3.128
H10	-1.580	3.128
H11	2.194	-0.563
H12	-2.194	-0.563
H13	1.345	-3.085
H14	-1.345	-3.085

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3482	2.6909	2.6909	1.4527	1.4527	2.2703	2.2703	3.5448	3.5448	2.2541	2.2541	3.3241	3.3241
C2	1.3482		1.4232	1.4232	2.5013	2.5013	3.5738	3.5738	2.4139	2.4139	2.8802	2.8802	4.5896	4.5896
C3	2.6909	1.4232		1.3230	3.5086	3.9245	4.7600	4.9575	1.0782	2.3114	3.4818	4.2341	5.6894	5.9940
C4	2.6909	1.4232	1.3230		3.9245	3.5086	4.9575	4.7600	2.3114	1.0782	4.2341	3.4818	5.9940	5.6894
C5	1.4527	2.5013	3.5086	3.9245		2.3365	1.3617	2.2902	4.0577	4.8834	1.0820	3.3797	2.1836	3.3246
C6	1.4527	2.5013	3.9245	3.5086	2.3365		2.2902	1.3617	4.8834	4.0577	3.3797	1.0820	3.3246	2.1836
C7	2.2703	3.5738	4.7600	4.9575	1.3617	2.2902		1.4512	5.3926	5.8022	2.1960	3.3450	1.0832	2.2532
C8	2.2703	3.5738	4.9575	4.7600	2.2902	1.3617	1.4512		5.8022	5.3926	3.3450	2.1960	2.2532	1.0832
H9	3.5448	2.4139	1.0782	2.3114	4.0577	4.8834	5.3926	5.8022		3.1596	3.7422	5.2789	6.2176	6.8672
H10	3.5448	2.4139	2.3114	1.0782	4.8834	4.0577	5.8022	5.3926	3.1596		5.2789	3.7422	6.8672	6.2176
H11	2.2541	2.8802	3.4818	4.2341	1.0820	3.3797	2.1960	3.3450	3.7422	5.2789		4.3875	2.6607	4.3453
H12	2.2541	2.8802	4.2341	3.4818	3.3797	1.0820	3.3450	2.1960	5.2789	3.7422	4.3875		4.3453	2.6607
H13	3.3241	4.5896	5.6894	5.9940	2.1836	3.3246	1.0832	2.2532	6.2176	6.8672	2.6607	4.3453		2.6899
H14	3.3241	4.5896	5.9940	5.6894	3.3246	2.1836	2.2532	1.0832	6.8672	6.2176	4.3453	2.6607	2.6899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.302	C1	C2	C4	152.302
C1	C5	C7	107.497	C1	C5	H11	124.922
C1	C6	C8	107.497	C1	C6	H12	124.922
C2	C1	C5	126.468	C2	C1	C6	126.468
C2	C3	C4	62.302	C2	C3	H9	149.302
C2	C4	C3	62.302	C2	C4	H10	149.302
C3	C2	C4	55.396	C3	C4	H10	148.396
C4	C3	H9	148.396	C5	C1	C6	107.063
C5	C7	C8	108.971	C5	C7	H13	126.153
C6	C8	C7	108.971	C6	C8	H14	126.153
C7	C5	H11	127.581	C7	C8	H14	124.876
C8	C6	H12	127.581	C8	C7	H13	124.876

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: B3PW91/6-31G(2df,p)

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	0.024
2	C	0.312
3	C	-0.172
4	C	-0.172
5	C	-0.250
6	C	-0.250
7	C	-0.153
8	C	-0.153
9	H	0.198
10	H	0.198
11	H	0.102
12	H	0.102
13	H	0.108
14	H	0.108

<r²>	268.067
(<r²>)^1/2	16.373

All results from a given calculation for C8H6 (Calicene)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₈H₆ (Calicene)