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	-229.043102
Energy at 298.15K	-229.051905
Nuclear repulsion energy	217.923272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3726	3042	0.00
2	A_g	3570	2915	0.00
3	A_g	2122	1733	0.00
4	A_g	1820	1486	0.00
5	A_g	1415	1155	0.00
6	A_g	990	809	0.00
7	A_g	599	489	0.00
8	A_u	1440	1175	0.00
9	A_u	1218	994	0.00
10	A_u	447	365	0.00
11	B_1g	3694	3016	0.00
12	B_1g	1685	1376	0.00
13	B_1g	1603	1309	0.00
14	B_1g	1229	1004	0.00
15	B_1g	658	537	0.00
16	B_1u	3668	2995	3.28
17	B_1u	1184	967	4.65
18	B_1u	756	617	23.30
19	B_1u	104	85	0.26
20	B_2g	3668	2995	0.00
21	B_2g	1235	1009	0.00
22	B_2g	1150	939	0.00
23	B_2g	450	368	0.00
24	B_2u	3724	3041	3.18
25	B_2u	2087	1704	2.76
26	B_2u	1668	1362	2.66
27	B_2u	1365	1114	0.65
28	B_2u	1109	906	0.01
29	B_3g	1441	1177	0.00
30	B_3g	856	699	0.00
31	B_3u	3697	3018	28.03
32	B_3u	3572	2916	8.48
33	B_3u	1822	1488	0.31
34	B_3u	1691	1381	0.31
35	B_3u	1101	899	0.35
36	B_3u	1047	855	1.88

Atom	x (Å)	y (Å)	z (Å)
C1	1.502	0.000	0.000
C2	-1.502	0.000	0.000
C3	-0.654	1.264	0.000
C4	0.654	1.264	0.000
C5	-0.654	-1.264	0.000
C6	0.654	-1.264	0.000
H7	1.203	-2.198	0.000
H8	-1.203	-2.198	0.000
H9	1.203	2.198	0.000
H10	-1.203	2.198	0.000
H11	2.159	0.000	0.872
H12	-2.159	0.000	0.872
H13	2.159	0.000	-0.872
H14	-2.159	0.000	-0.872

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0038	2.4994	1.5217	2.4994	1.5217	2.2183	3.4857	2.2183	3.4857	1.0924	3.7638	1.0924	3.7638
C2	3.0038		1.5217	2.4994	1.5217	2.4994	3.4857	2.2183	3.4857	2.2183	3.7638	1.0924	3.7638	1.0924
C3	2.4994	1.5217		1.3088	2.5278	2.8466	3.9290	3.5053	2.0794	1.0835	3.2057	2.1502	3.2057	2.1502
C4	1.5217	2.4994	1.3088		2.8466	2.5278	3.5053	3.9290	1.0835	2.0794	2.1502	3.2057	2.1502	3.2057
C5	2.4994	1.5217	2.5278	2.8466		1.3088	2.0794	1.0835	3.9290	3.5053	3.2057	2.1502	3.2057	2.1502
C6	1.5217	2.4994	2.8466	2.5278	1.3088		1.0835	2.0794	3.5053	3.9290	2.1502	3.2057	2.1502	3.2057
H7	2.2183	3.4857	3.9290	3.5053	2.0794	1.0835		2.4066	4.3963	5.0119	2.5509	4.1111	2.5509	4.1111
H8	3.4857	2.2183	3.5053	3.9290	1.0835	2.0794	2.4066		5.0119	4.3963	4.1111	2.5509	4.1111	2.5509
H9	2.2183	3.4857	2.0794	1.0835	3.9290	3.5053	4.3963	5.0119		2.4066	2.5509	4.1111	2.5509	4.1111
H10	3.4857	2.2183	1.0835	2.0794	3.5053	3.9290	5.0119	4.3963	2.4066		4.1111	2.5509	4.1111	2.5509
H11	1.0924	3.7638	3.2057	2.1502	3.2057	2.1502	2.5509	4.1111	2.5509	4.1111		4.3190	1.7445	4.6580
H12	3.7638	1.0924	2.1502	3.2057	2.1502	3.2057	4.1111	2.5509	4.1111	2.5509	4.3190		4.6580	1.7445
H13	1.0924	3.7638	3.2057	2.1502	3.2057	2.1502	2.5509	4.1111	2.5509	4.1111	1.7445	4.6580		4.3190
H14	3.7638	1.0924	2.1502	3.2057	2.1502	3.2057	4.1111	2.5509	4.1111	2.5509	4.6580	1.7445	4.3190

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.843	C1	C4	H9	115.722
C1	C6	C5	123.843	C1	C6	H7	115.722
C2	C3	C4	123.843	C2	C3	H10	115.722
C2	C5	C6	123.843	C2	C5	H8	115.722
C3	C2	C5	112.314	C3	C2	H12	109.588
C3	C2	H14	109.588	C3	C4	H9	120.435
C4	C1	C6	112.314	C4	C1	H11	109.588
C4	C1	H13	109.588	C4	C3	H10	120.435
C5	C2	H12	109.588	C5	C2	H14	109.588
C5	C6	H7	120.435	C6	C1	H11	109.588
C6	C1	H13	109.588	C6	C5	H8	120.435
H11	C1	H13	105.974	H12	C2	H14	105.974

All results from a given calculation for C₆H₈ (1,4-Cyclohexadiene)

using model chemistry: HF/STO-3G

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	-0.113
2	C	-0.113
3	C	-0.063
4	C	-0.063
5	C	-0.063
6	C	-0.063
7	H	0.056
8	H	0.056
9	H	0.056
10	H	0.056
11	H	0.063
12	H	0.063
13	H	0.063
14	H	0.063

<r²>	143.852
(<r²>)^1/2	11.994

All results from a given calculation for C6H8 (1,4-Cyclohexadiene)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₆H₈ (1,4-Cyclohexadiene)