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	-307.618912
Energy at 298.15K	-307.627345
HF Energy	-307.618912
Nuclear repulsion energy	325.802508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3310	3007	0.00
2	A₁	1872	1701	0.00
3	A₁	1340	1217	0.00
4	A₁	960	872	0.00
5	A₁	827	751	0.00
6	A₁	197	179	0.00
7	A₂	3272	2973	0.00
8	A₂	1502	1365	0.00
9	A₂	1132	1029	0.00
10	A₂	1015	922	0.00
11	A₂	263	239	0.00
12	B₁	3283	2983	0.00
13	B₁	1593	1448	0.00
14	B₁	1142	1037	0.00
15	B₁	1073	975	0.00
16	B₁	738	670	0.00
17	B₁	287	261	0.00
18	B₂	3295	2993	34.97
19	B₂	1843	1674	1.71
20	B₂	1336	1214	1.85
21	B₂	754	685	114.74
22	B₂	319	289	1.65
23	E	3303	3001	65.76
23	E	3303	3001	65.76
24	E	3276	2976	1.73
24	E	3276	2976	1.73
25	E	1853	1683	5.60
25	E	1853	1683	5.60
26	E	1552	1410	0.08
26	E	1552	1410	0.08
27	E	1354	1231	0.66
27	E	1354	1231	0.66
28	E	1125	1023	0.00
28	E	1125	1023	0.00
29	E	1029	935	4.78
29	E	1029	935	4.78
30	E	881	801	21.11
30	E	881	801	21.11
31	E	702	637	23.15
31	E	702	637	23.15
32	E	430	391	0.85
32	E	430	391	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.660	1.557	0.378
C2	-0.660	1.557	0.378
C3	0.660	-1.557	0.378
C4	-0.660	-1.557	0.378
C5	1.557	0.660	-0.378
C6	1.557	-0.660	-0.378
C7	-1.557	0.660	-0.378
C8	-1.557	-0.660	-0.378
H9	1.161	2.328	0.940
H10	-1.161	2.328	0.940
H11	1.161	-2.328	0.940
H12	-1.161	-2.328	0.940
H13	2.328	1.161	-0.940
H14	2.328	-1.161	-0.940
H15	-2.328	1.161	-0.940
H16	-2.328	-1.161	-0.940

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3199	3.1140	3.3822	1.4763	2.5079	2.5079	3.2249	1.0781	2.0559	3.9576	4.3274	2.1625	3.4505	3.2898	4.2488
C2	1.3199		3.3822	3.1140	2.5079	3.2249	1.4763	2.5079	2.0559	1.0781	4.3274	3.9576	3.2898	4.2488	2.1625	3.4505
C3	3.1140	3.3822		1.3199	2.5079	1.4763	3.2249	2.5079	3.9576	4.3274	1.0781	2.0559	3.4505	2.1625	4.2488	3.2898
C4	3.3822	3.1140	1.3199		3.2249	2.5079	2.5079	1.4763	4.3274	3.9576	2.0559	1.0781	4.2488	3.2898	3.4505	2.1625
C5	1.4763	2.5079	2.5079	3.2249		1.3199	3.1140	3.3822	2.1625	3.4505	3.2898	4.2488	1.0781	2.0559	3.9576	4.3274
C6	2.5079	3.2249	1.4763	2.5079	1.3199		3.3822	3.1140	3.2898	4.2488	2.1625	3.4505	2.0559	1.0781	4.3274	3.9576
C7	2.5079	1.4763	3.2249	2.5079	3.1140	3.3822		1.3199	3.4505	2.1625	4.2488	3.2898	3.9576	4.3274	1.0781	2.0559
C8	3.2249	2.5079	2.5079	1.4763	3.3822	3.1140	1.3199		4.2488	3.2898	3.4505	2.1625	4.3274	3.9576	2.0559	1.0781
H9	1.0781	2.0559	3.9576	4.3274	2.1625	3.2898	3.4505	4.2488		2.3216	4.6564	5.2031	2.5024	4.1319	4.1319	5.2804
H10	2.0559	1.0781	4.3274	3.9576	3.4505	4.2488	2.1625	3.2898	2.3216		5.2031	4.6564	4.1319	5.2804	2.5024	4.1319
H11	3.9576	4.3274	1.0781	2.0559	3.2898	2.1625	4.2488	3.4505	4.6564	5.2031		2.3216	4.1319	2.5024	5.2804	4.1319
H12	4.3274	3.9576	2.0559	1.0781	4.2488	3.4505	3.2898	2.1625	5.2031	4.6564	2.3216		5.2804	4.1319	4.1319	2.5024
H13	2.1625	3.2898	3.4505	4.2488	1.0781	2.0559	3.9576	4.3274	2.5024	4.1319	4.1319	5.2804		2.3216	4.6564	5.2031
H14	3.4505	4.2488	2.1625	3.2898	2.0559	1.0781	4.3274	3.9576	4.1319	5.2804	2.5024	4.1319	2.3216		5.2031	4.6564
H15	3.2898	2.1625	4.2488	3.4505	3.9576	4.3274	1.0781	2.0559	4.1319	2.5024	5.2804	4.1319	4.6564	5.2031		2.3216
H16	4.2488	3.4505	3.2898	2.1625	4.3274	3.9576	2.0559	1.0781	5.2804	4.1319	4.1319	2.5024	5.2031	4.6564	2.3216

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	46.571	C1	C2	H10	117.681
C1	C5	C7	52.582	C1	C5	H13	114.794
C2	C1	C5	127.418	C2	C1	H9	117.681
C2	C6	C8	46.571	C2	C6	H14	158.962
C3	C4	C8	127.418	C3	C4	H12	117.681
C3	C7	C5	46.571	C3	C7	H15	158.962
C4	C3	C7	46.571	C4	C3	H11	117.681
C4	C8	C6	52.582	C4	C8	H16	114.794
C5	C1	H9	114.794	C5	C7	H15	135.673
C6	C2	H10	158.962	C6	C8	H16	135.673
C7	C3	H11	158.962	C7	C5	H13	135.673
C8	C4	H12	114.794	C8	C6	H14	135.673

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: HF/TZVP

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	-0.117
2	C	-0.117
3	C	-0.117
4	C	-0.117
5	C	-0.117
6	C	-0.117
7	C	-0.117
8	C	-0.117
9	H	0.117
10	H	0.117
11	H	0.117
12	H	0.117
13	H	0.117
14	H	0.117
15	H	0.117
16	H	0.117

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	14.576	0.000	0.000
y	0.000	14.576	0.000
z	0.000	0.000	8.477

<r²>	234.391
(<r²>)^1/2	15.310

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)