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	-232.015666
Energy at 298.15K	-232.024324
Nuclear repulsion energy	218.015268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3204	3065	0.00
2	A_g	3024	2893	0.00
3	A_g	1776	1699	0.00
4	A_g	1514	1449	0.00
5	A_g	1270	1215	0.00
6	A_g	860	823	0.00
7	A_g	550	526	0.00
8	A_u	1275	1220	0.00
9	A_u	1028	984	0.00
10	A_u	382	366	0.00
11	B_1g	3175	3038	0.00
12	B_1g	1426	1364	0.00
13	B_1g	1388	1328	0.00
14	B_1g	1071	1025	0.00
15	B_1g	583	558	0.00
16	B_1u	3043	2911	35.87
17	B_1u	994	951	20.95
18	B_1u	645	617	92.16
19	B_1u	99	95	0.93
20	B_2g	3044	2912	0.00
21	B_2g	1043	998	0.00
22	B_2g	980	938	0.00
23	B_2g	408	390	0.00
24	B_2u	3200	3061	65.85
25	B_2u	1735	1660	2.22
26	B_2u	1396	1335	3.85
27	B_2u	1220	1167	0.58
28	B_2u	952	911	0.67
29	B_3g	1274	1219	0.00
30	B_3g	736	704	0.00
31	B_3u	3176	3039	11.09
32	B_3u	3026	2895	58.15
33	B_3u	1520	1454	8.63
34	B_3u	1468	1405	0.23
35	B_3u	994	951	0.37
36	B_3u	889	851	12.45

Atom	x (Å)	y (Å)	z (Å)
C1	1.501	0.000	0.000
C2	-1.501	0.000	0.000
C3	-0.665	1.253	0.000
C4	0.665	1.253	0.000
C5	-0.665	-1.253	0.000
C6	0.665	-1.253	0.000
H7	1.205	-2.195	0.000
H8	-1.205	-2.195	0.000
H9	1.205	2.195	0.000
H10	-1.205	2.195	0.000
H11	2.164	0.000	0.878
H12	-2.164	0.000	0.878
H13	2.164	0.000	-0.878
H14	-2.164	0.000	-0.878

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0022	2.5021	1.5065	2.5021	1.5065	2.2146	3.4846	2.2146	3.4846	1.1005	3.7692	1.1005	3.7692
C2	3.0022		1.5065	2.5021	1.5065	2.5021	3.4846	2.2146	3.4846	2.2146	3.7692	1.1005	3.7692	1.1005
C3	2.5021	1.5065		1.3293	2.5058	2.8366	3.9222	3.4899	2.0938	1.0860	3.2162	2.1424	3.2162	2.1424
C4	1.5065	2.5021	1.3293		2.8366	2.5058	3.4899	3.9222	1.0860	2.0938	2.1424	3.2162	2.1424	3.2162
C5	2.5021	1.5065	2.5058	2.8366		1.3293	2.0938	1.0860	3.9222	3.4899	3.2162	2.1424	3.2162	2.1424
C6	1.5065	2.5021	2.8366	2.5058	1.3293		1.0860	2.0938	3.4899	3.9222	2.1424	3.2162	2.1424	3.2162
H7	2.2146	3.4846	3.9222	3.4899	2.0938	1.0860		2.4107	4.3896	5.0080	2.5511	4.1162	2.5511	4.1162
H8	3.4846	2.2146	3.4899	3.9222	1.0860	2.0938	2.4107		5.0080	4.3896	4.1162	2.5511	4.1162	2.5511
H9	2.2146	3.4846	2.0938	1.0860	3.9222	3.4899	4.3896	5.0080		2.4107	2.5511	4.1162	2.5511	4.1162
H10	3.4846	2.2146	1.0860	2.0938	3.4899	3.9222	5.0080	4.3896	2.4107		4.1162	2.5511	4.1162	2.5511
H11	1.1005	3.7692	3.2162	2.1424	3.2162	2.1424	2.5511	4.1162	2.5511	4.1162		4.3287	1.7563	4.6714
H12	3.7692	1.1005	2.1424	3.2162	2.1424	3.2162	4.1162	2.5511	4.1162	2.5511	4.3287		4.6714	1.7563
H13	1.1005	3.7692	3.2162	2.1424	3.2162	2.1424	2.5511	4.1162	2.5511	4.1162	1.7563	4.6714		4.3287
H14	3.7692	1.1005	2.1424	3.2162	2.1424	3.2162	4.1162	2.5511	4.1162	2.5511	4.6714	1.7563	4.3287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.727	C1	C4	H9	116.415
C1	C6	C5	123.727	C1	C6	H7	116.415
C2	C3	C4	123.727	C2	C3	H10	116.415
C2	C5	C6	123.727	C2	C5	H8	116.415
C3	C2	C5	112.546	C3	C2	H12	109.550
C3	C2	H14	109.550	C3	C4	H9	119.858
C4	C1	C6	112.546	C4	C1	H11	109.550
C4	C1	H13	109.550	C4	C3	H10	119.858
C5	C2	H12	109.550	C5	C2	H14	109.550
C5	C6	H7	119.858	C6	C1	H11	109.550
C6	C1	H13	109.550	C6	C5	H8	119.858
H11	C1	H13	105.877	H12	C2	H14	105.877

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

using model chemistry: B1B95/3-21G

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	-0.520
2	C	-0.520
3	C	-0.171
4	C	-0.171
5	C	-0.171
6	C	-0.171
7	H	0.201
8	H	0.201
9	H	0.201
10	H	0.201
11	H	0.230
12	H	0.230
13	H	0.230
14	H	0.230

<r²>	144.463
(<r²>)^1/2	12.019

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

using model chemistry: B1B95/3-21G

States and conformations

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