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	-308.025235
Energy at 298.15K	-308.029840
HF Energy	-308.025235
Nuclear repulsion energy	299.177627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3206	3170	9.16
2	A₁	3159	3123	7.87
3	A₁	3137	3102	8.84
4	A₁	1771	1751	473.30
5	A₁	1538	1520	88.19
6	A₁	1443	1427	53.28
7	A₁	1362	1346	80.24
8	A₁	1191	1178	25.09
9	A₁	1041	1029	10.22
10	A₁	1003	992	5.69
11	A₁	918	907	15.46
12	A₁	861	851	26.73
13	A₁	477	472	0.00
14	A₂	892	882	0.00
15	A₂	882	872	0.00
16	A₂	677	670	0.00
17	A₂	574	568	0.00
18	A₂	202	200	0.00
19	B₁	859	849	0.01
20	B₁	734	725	68.68
21	B₁	701	693	68.44
22	B₁	616	609	10.71
23	B₁	427	423	8.78
24	B₁	133	132	6.50
25	B₂	3167	3132	3.01
26	B₂	3152	3117	18.99
27	B₂	3126	3091	2.32
28	B₂	1521	1504	2.38
29	B₂	1296	1282	0.52
30	B₂	1187	1173	2.38
31	B₂	1073	1061	15.30
32	B₂	1057	1045	7.70
33	B₂	908	898	8.88
34	B₂	809	800	1.54
35	B₂	479	474	0.64
36	B₂	143	142	1.70

Atom	y (Å)	z (Å)
C1	0.000	-0.048
C2	0.000	1.309
C3	0.665	2.574
C4	-0.665	2.574
C5	1.172	-0.911
C6	-1.172	-0.911
C7	0.726	-2.208
C8	-0.726	-2.208
H9	1.587	3.146
H10	-1.587	3.146
H11	2.203	-0.566
H12	-2.203	-0.566
H13	1.351	-3.099
H14	-1.351	-3.099

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3566	2.7046	2.7046	1.4555	1.4555	2.2791	2.2791	3.5664	3.5664	2.2635	2.2635	3.3371	3.3371
C2	1.3566		1.4292	1.4292	2.5100	2.5100	3.5910	3.5910	2.4278	2.4278	2.8932	2.8932	4.6104	4.6104
C3	2.7046	1.4292		1.3307	3.5212	3.9393	4.7822	4.9802	1.0849	2.3239	3.4964	4.2531	5.7142	6.0206
C4	2.7046	1.4292	1.3307		3.9393	3.5212	4.9802	4.7822	2.3239	1.0849	4.2531	3.4964	6.0206	5.7142
C5	1.4555	2.5100	3.5212	3.9393		2.3441	1.3717	2.2992	4.0781	4.9062	1.0873	3.3929	2.1957	3.3399
C6	1.4555	2.5100	3.9393	3.5212	2.3441		2.2992	1.3717	4.9062	4.0781	3.3929	1.0873	3.3399	2.1957
C7	2.2791	3.5910	4.7822	4.9802	1.3717	2.2992		1.4526	5.4229	5.8325	2.2084	3.3583	1.0883	2.2604
C8	2.2791	3.5910	4.9802	4.7822	2.2992	1.3717	1.4526		5.8325	5.4229	3.3583	2.2084	2.2604	1.0883
H9	3.5664	2.4278	1.0849	2.3239	4.0781	4.9062	5.4229	5.8325		3.1739	3.7632	5.3054	6.2498	6.9019
H10	3.5664	2.4278	2.3239	1.0849	4.9062	4.0781	5.8325	5.4229	3.1739		5.3054	3.7632	6.9019	6.2498
H11	2.2635	2.8932	3.4964	4.2531	1.0873	3.3929	2.2084	3.3583	3.7632	5.3054		4.4066	2.6725	4.3645
H12	2.2635	2.8932	4.2531	3.4964	3.3929	1.0873	3.3583	2.2084	5.3054	3.7632	4.4066		4.3645	2.6725
H13	3.3371	4.6104	5.7142	6.0206	2.1957	3.3399	1.0883	2.2604	6.2498	6.9019	2.6725	4.3645		2.7020
H14	3.3371	4.6104	6.0206	5.7142	3.3399	2.1957	2.2604	1.0883	6.9019	6.2498	4.3645	2.6725	2.7020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.257	C1	C2	C4	152.257
C1	C5	C7	107.404	C1	C5	H11	125.159
C1	C6	C8	107.404	C1	C6	H12	125.159
C2	C1	C5	126.366	C2	C1	C6	126.366
C2	C3	C4	62.257	C2	C3	H9	149.588
C2	C4	C3	62.257	C2	C4	H10	149.588
C3	C2	C4	55.486	C3	C4	H10	148.155
C4	C3	H9	148.155	C5	C1	C6	107.268
C5	C7	C8	108.963	C5	C7	H13	126.007
C6	C8	C7	108.963	C6	C8	H14	126.007
C7	C5	H11	127.437	C7	C8	H14	125.030
C8	C6	H12	127.437	C8	C7	H13	125.030

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	1.644
2	C	0.768
3	C	-0.826
4	C	-0.826
5	C	-1.107
6	C	-1.107
7	C	-0.543
8	C	-0.543
9	H	0.397
10	H	0.397
11	H	0.392
12	H	0.392
13	H	0.482
14	H	0.482

<r²>	271.329
(<r²>)^1/2	16.472

All results from a given calculation for C8H6 (Calicene)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)