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	-195.213810
Energy at 298.15K	-195.221123
Nuclear repulsion energy	156.403116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	3082	5.34
2	A	3151	3014	7.33
3	A	3146	3009	13.21
4	A	3143	3007	29.15
5	A	3142	3006	30.13
6	A	3065	2932	20.62
7	A	3060	2928	20.47
8	A	3032	2901	38.29
9	A	2083	1993	27.70
10	A	1528	1461	5.41
11	A	1519	1454	7.48
12	A	1512	1447	0.27
13	A	1497	1433	3.32
14	A	1438	1376	4.99
15	A	1389	1329	15.02
16	A	1362	1303	2.41
17	A	1297	1241	0.02
18	A	1168	1118	1.68
19	A	1111	1063	2.19
20	A	1102	1054	3.07
21	A	1033	989	0.00
22	A	1009	965	0.70
23	A	907	868	13.64
24	A	871	833	49.17
25	A	863	826	11.87
26	A	796	761	3.77
27	A	643	615	1.75
28	A	527	504	4.68
29	A	364	348	2.77
30	A	348	332	5.57
31	A	248	237	0.07
32	A	152	146	0.22
33	A	99	95	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.378	0.504	-0.001
C2	1.513	-1.014	0.000
C3	-0.045	1.012	0.001
C4	-1.123	0.269	-0.001
C5	-2.205	-0.465	-0.000
H6	1.893	0.926	-0.876
H7	1.896	0.927	0.872
H8	1.037	-1.451	0.885
H9	2.567	-1.311	-0.001
H10	1.034	-1.453	-0.882
H11	-0.170	2.096	0.003
H12	-2.678	-0.785	0.927
H13	-2.680	-0.783	-0.927

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5240	1.5104	2.5116	3.7116	1.1001	1.1001	2.1732	2.1695	2.1734	2.2211	4.3552	4.3566
C2	1.5240		2.5555	2.9317	3.7587	2.1625	2.1626	1.0953	1.0953	1.0953	3.5370	4.2978	4.3005
C3	1.5104	2.5555		1.3090	2.6167	2.1289	2.1289	2.8318	3.4951	2.8317	1.0921	3.3194	3.3209
C4	2.5116	2.9317	1.3090		1.3077	3.2084	3.2107	2.9004	4.0142	2.8975	2.0607	2.0953	2.0954
C5	3.7116	3.7587	2.6167	1.3077		4.4156	4.4180	3.5033	4.8471	3.4998	3.2711	1.0890	1.0890
H6	1.1001	2.1625	2.1289	3.2084	4.4156		1.7486	3.0797	2.4941	2.5293	2.5301	5.2029	4.8824
H7	1.1001	2.1626	2.1289	3.2107	4.4180	1.7486		2.5289	2.4944	3.0799	2.5283	4.8838	5.2061
H8	2.1732	1.0953	2.8318	2.9004	3.5033	3.0797	2.5289		1.7737	1.7665	3.8503	3.7745	4.1892
H9	2.1695	1.0953	3.4951	4.0142	4.8471	2.4941	2.4944	1.7737		1.7737	4.3707	5.3523	5.3545
H10	2.1734	1.0953	2.8317	2.8975	3.4998	2.5293	3.0799	1.7665	1.7737		3.8514	4.1826	3.7744
H11	2.2211	3.5370	1.0921	2.0607	3.2711	2.5301	2.5283	3.8503	4.3707	3.8514		3.9301	3.9315
H12	4.3552	4.2978	3.3194	2.0953	1.0890	5.2029	4.8838	3.7745	5.3523	4.1826	3.9301		1.8542
H13	4.3566	4.3005	3.3209	2.0954	1.0890	4.8824	5.2061	4.1892	5.3545	3.7744	3.9315	1.8542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.077	C1	C2	H9	110.780
C1	C2	H10	111.088	C1	C3	C4	125.800
C1	C3	H11	116.253	C2	C1	C3	114.740
C2	C1	H6	109.944	C2	C1	H7	109.950
C3	C1	H6	108.245	C3	C1	H7	108.250
C3	C4	C5	179.573	C4	C3	H11	117.947
C4	C5	H12	121.638	C4	C5	H13	121.650
H6	C1	H7	105.265	H8	C2	H9	108.134
H8	C2	H10	107.493	H9	C2	H10	108.132
H12	C5	H13	116.712

All results from a given calculation for C₅H₈ (1,2-Pentadiene)

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.328	0.196
2	C	-0.514	-0.342
3	C	-0.336	-0.314
4	C	0.340	0.161
5	C	-0.582	-0.559
6	H	0.175	0.008
7	H	0.175	0.008
8	H	0.177	0.099
9	H	0.166	0.077
10	H	0.177	0.099
11	H	0.179	0.139
12	H	0.186	0.214
13	H	0.186	0.214

	x	y	z	Total
	0.422	0.076	0.000	0.428
CHELPG
AIM
ESP	0.385	0.056	0.000	0.389

<r²>	144.961
(<r²>)^1/2	12.040

All results from a given calculation for C5H8 (1,2-Pentadiene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₅H₈ (1,2-Pentadiene)