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	-306.405209
Energy at 298.15K	-306.410539
HF Energy	-306.405209
Nuclear repulsion energy	302.640539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3460	3136	19.67
2	A₁	3374	3058	17.37
3	A₁	3348	3035	6.04
4	A₁	1894	1717	825.54
5	A₁	1678	1521	232.63
6	A₁	1601	1451	260.49
7	A₁	1513	1372	328.92
8	A₁	1303	1181	31.90
9	A₁	1158	1049	32.22
10	A₁	1070	970	24.44
11	A₁	1028	932	3.60
12	A₁	943	855	115.11
13	A₁	519	471	0.26
14	A₂	1049	951	0.00
15	A₂	1033	936	0.00
16	A₂	804	729	0.00
17	A₂	641	581	0.00
18	A₂	233	211	0.00
19	B₁	1024	928	0.21
20	B₁	845	766	31.44
21	B₁	835	757	130.51
22	B₁	676	612	17.12
23	B₁	501	454	10.47
24	B₁	148	134	8.21
25	B₂	3419	3099	8.13
26	B₂	3364	3049	32.76
27	B₂	3339	3027	0.76
28	B₂	1717	1556	0.60
29	B₂	1461	1324	1.07
30	B₂	1331	1206	5.24
31	B₂	1252	1135	17.68
32	B₂	1188	1077	7.52
33	B₂	1075	974	5.45
34	B₂	896	812	2.45
35	B₂	537	487	0.51
36	B₂	163	147	2.05

Atom	y (Å)	z (Å)
C1	0.000	-0.038
C2	0.000	1.294
C3	0.650	2.553
C4	-0.650	2.553
C5	1.160	-0.914
C6	-1.160	-0.914
C7	0.733	-2.176
C8	-0.733	-2.176
H9	1.575	3.082
H10	-1.575	3.082
H11	2.174	-0.569
H12	-2.174	-0.569
H13	1.333	-3.062
H14	-1.333	-3.062

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3319	2.6714	2.6714	1.4536	1.4536	2.2602	2.2602	3.4950	3.4950	2.2381	2.2381	3.3046	3.3046
C2	1.3319		1.4171	1.4171	2.4940	2.4940	3.5465	3.5465	2.3828	2.3828	2.8632	2.8632	4.5552	4.5552
C3	2.6714	1.4171		1.2999	3.5043	3.9110	4.7298	4.9272	1.0656	2.2869	3.4745	4.2100	5.6564	5.9548
C4	2.6714	1.4171	1.2999		3.9110	3.5043	4.9272	4.7298	2.2869	1.0656	4.2100	3.4745	5.9548	5.6564
C5	1.4536	2.4940	3.5043	3.9110		2.3201	1.3323	2.2753	4.0174	4.8423	1.0710	3.3519	2.1550	3.2906
C6	1.4536	2.4940	3.9110	3.5043	2.3201		2.2753	1.3323	4.8423	4.0174	3.3519	1.0710	3.2906	2.1550
C7	2.2602	3.5465	4.7298	4.9272	1.3323	2.2753		1.4662	5.3249	5.7423	2.1582	3.3217	1.0698	2.2478
C8	2.2602	3.5465	4.9272	4.7298	2.2753	1.3323	1.4662		5.7423	5.3249	3.3217	2.1582	2.2478	1.0698
H9	3.4950	2.3828	1.0656	2.2869	4.0174	4.8423	5.3249	5.7423		3.1501	3.7000	5.2333	6.1487	6.7973
H10	3.4950	2.3828	2.2869	1.0656	4.8423	4.0174	5.7423	5.3249	3.1501		5.2333	3.7000	6.7973	6.1487
H11	2.2381	2.8632	3.4745	4.2100	1.0710	3.3519	2.1582	3.3217	3.7000	5.2333		4.3482	2.6309	4.3024
H12	2.2381	2.8632	4.2100	3.4745	3.3519	1.0710	3.3217	2.1582	5.2333	3.7000	4.3482		4.3024	2.6309
H13	3.3046	4.5552	5.6564	5.9548	2.1550	3.2906	1.0698	2.2478	6.1487	6.7973	2.6309	4.3024		2.6653
H14	3.3046	4.5552	5.9548	5.6564	3.2906	2.1550	2.2478	1.0698	6.7973	6.1487	4.3024	2.6309	2.6653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.700	C1	C2	C4	152.700
C1	C5	C7	108.368	C1	C5	H11	124.173
C1	C6	C8	108.368	C1	C6	H12	124.173
C2	C1	C5	127.056	C2	C1	C6	127.056
C2	C3	C4	62.700	C2	C3	H9	147.056
C2	C4	C3	62.700	C2	C4	H10	147.056
C3	C2	C4	54.600	C3	C4	H10	150.244
C4	C3	H9	150.244	C5	C1	C6	105.888
C5	C7	C8	108.688	C5	C7	H13	127.226
C6	C8	C7	108.688	C6	C8	H14	127.226
C7	C5	H11	127.459	C7	C8	H14	124.086
C8	C6	H12	127.459	C8	C7	H13	124.086

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: HF/Def2TZVPP

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	-0.103
2	C	0.340
3	C	-0.031
4	C	-0.031
5	C	-0.309
6	C	-0.309
7	C	-0.110
8	C	-0.110
9	H	0.183
10	H	0.183
11	H	0.068
12	H	0.068
13	H	0.081
14	H	0.081

<r²>	265.886
(<r²>)^1/2	16.306

All results from a given calculation for C8H6 (Calicene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₈H₆ (Calicene)