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	-233.086939
Energy at 298.15K	-233.093923
Nuclear repulsion energy	192.438415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3180	3161	0.00
2	A_g	3080	3062	0.00
3	A_g	3071	3054	0.00
4	A_g	3062	3045	0.00
5	A_g	1644	1634	0.00
6	A_g	1589	1580	0.00
7	A_g	1370	1362	0.00
8	A_g	1268	1261	0.00
9	A_g	1262	1255	0.00
10	A_g	1187	1180	0.00
11	A_g	914	909	0.00
12	A_g	436	433	0.00
13	A_g	339	337	0.00
14	A_u	1020	1014	48.99
15	A_u	926	921	3.32
16	A_u	873	868	58.59
17	A_u	686	682	8.01
18	A_u	251	250	1.04
19	A_u	99	99	0.35
20	B_g	985	979	0.00
21	B_g	881	875	0.00
22	B_g	863	858	0.00
23	B_g	597	594	0.00
24	B_g	231	230	0.00
25	B_u	3180	3161	18.96
26	B_u	3080	3062	8.77
27	B_u	3075	3057	50.36
28	B_u	3063	3045	0.10
29	B_u	1643	1634	18.98
30	B_u	1400	1391	3.70
31	B_u	1272	1264	4.86
32	B_u	1221	1214	2.16
33	B_u	1139	1132	4.69
34	B_u	950	944	4.26
35	B_u	524	521	5.99
36	B_u	143	142	1.70

Atom	x (Å)	y (Å)
C1	-0.002	0.683
C2	0.002	-0.683
C3	1.190	1.504
C4	-1.190	-1.504
C5	1.190	2.860
C6	-1.190	-2.860
H7	0.973	-1.211
H8	-0.973	1.211
H9	2.156	0.967
H10	-2.156	-0.967
H11	2.127	3.435
H12	-2.127	-3.435
H13	-0.248	-3.430
H14	0.248	3.430

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3661	1.4478	2.4890	2.4818	3.7365	2.1304	1.1052	2.1764	2.7130	3.4791	4.6335	4.1204	2.7584
C2	1.3661		2.4890	1.4478	3.7365	2.4818	1.1052	2.1304	2.7130	2.1764	4.6335	3.4791	2.7584	4.1204
C3	1.4478	2.4890		3.8361	1.3555	4.9708	2.7237	2.1831	1.1046	4.1596	2.1458	5.9493	5.1394	2.1441
C4	2.4890	1.4478	3.8361		4.9708	1.3555	2.1831	2.7237	4.1596	1.1046	5.9493	2.1458	2.1441	5.1394
C5	2.4818	3.7365	1.3555	4.9708		6.1949	4.0763	2.7200	2.1243	5.0833	1.0990	7.1149	6.4519	1.1016
C6	3.7365	2.4818	4.9708	1.3555	6.1949		2.7200	4.0763	5.0833	2.1243	7.1149	1.0990	1.1016	6.4519
H7	2.1304	1.1052	2.7237	2.1831	4.0763	2.7200		3.1070	2.4785	3.1382	4.7868	3.8151	2.5328	4.6973
H8	1.1052	2.1304	2.1831	2.7237	2.7200	4.0763	3.1070		3.1382	2.4785	3.8151	4.7868	4.6973	2.5328
H9	2.1764	2.7130	1.1046	4.1596	2.1243	5.0833	2.4785	3.1382		4.7253	2.4676	6.1414	5.0113	3.1152
H10	2.7130	2.1764	4.1596	1.1046	5.0833	2.1243	3.1382	2.4785	4.7253		6.1414	2.4676	3.1152	5.0113
H11	3.4791	4.6335	2.1458	5.9493	1.0990	7.1149	4.7868	3.8151	2.4676	6.1414		8.0797	7.2638	1.8790
H12	4.6335	3.4791	5.9493	2.1458	7.1149	1.0990	3.8151	4.7868	6.1414	2.4676	8.0797		1.8790	7.2638
H13	4.1204	2.7584	5.1394	2.1441	6.4519	1.1016	2.5328	4.6973	5.0113	3.1152	7.2638	1.8790		6.8779
H14	2.7584	4.1204	2.1441	5.1394	1.1016	6.4519	4.6973	2.5328	3.1152	5.0113	1.8790	7.2638	6.8779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.364	C1	C2	H7	118.720
C1	C3	C5	124.553	C1	C3	H9	116.372
C2	C1	C3	124.364	C2	C1	H8	118.720
C2	C4	C6	124.553	C2	C4	H10	116.372
C3	C1	H8	116.915	C3	C5	H11	121.555
C3	C5	H14	121.182	C4	C2	H7	116.915
C4	C6	H12	121.555	C4	C6	H13	121.182
C5	C3	H9	119.075	C6	C4	H10	119.075
H11	C5	H14	117.263	H12	C6	H13	117.263

All results from a given calculation for C₆H₈ ((E)-hexa-1,3,5-triene)

using model chemistry: PBEPBE/cc-pVDZ

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	0.021
2	C	0.021
3	C	-0.035
4	C	-0.035
5	C	0.001
6	C	0.001
7	H	-0.021
8	H	-0.021
9	H	-0.015
10	H	-0.015
11	H	0.029
12	H	0.029
13	H	0.020
14	H	0.020

	x	y	z
x	11.062	5.222	0.000
y	5.222	23.334	0.000
z	0.000	0.000	4.047

<r²>	259.899
(<r²>)^1/2	16.121

All results from a given calculation for C6H8 ((E)-hexa-1,3,5-triene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₈ ((E)-hexa-1,3,5-triene)