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	-269.084461
Energy at 298.15K	-269.089981
HF Energy	-269.084461
Nuclear repulsion energy	191.898000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3213	18.49
2	A'	3142	3142	12.94
3	A'	3120	3120	10.10
4	A'	3112	3112	15.55
5	A'	3088	3088	9.05
6	A'	2850	2850	136.01
7	A'	1662	1662	12.05
8	A'	1643	1643	280.86
9	A'	1609	1609	21.79
10	A'	1466	1466	8.16
11	A'	1405	1405	8.99
12	A'	1340	1340	0.72
13	A'	1320	1320	3.94
14	A'	1284	1284	0.81
15	A'	1208	1208	25.51
16	A'	1135	1135	92.55
17	A'	975	975	6.32
18	A'	601	601	15.81
19	A'	435	435	0.76
20	A'	383	383	4.71
21	A'	149	149	5.34
22	A"	1041	1041	52.49
23	A"	1000	1000	0.03
24	A"	973	973	20.72
25	A"	946	946	30.51
26	A"	882	882	9.68
27	A"	646	646	2.48
28	A"	278	278	7.02
29	A"	221	221	1.14
30	A"	98	98	2.55

Atom	x (Å)	y (Å)
C1	-1.116	-1.582
O2	-1.105	-2.836
C3	0.081	-0.748
C4	0.000	0.615
C5	1.138	1.513
C6	1.027	2.864
H7	-2.081	-1.024
H8	1.046	-1.259
H9	-0.993	1.079
H10	2.129	1.051
H11	0.053	3.356
H12	1.902	3.513

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2540	1.4597	2.4647	3.8290	4.9362	1.1150	2.1860	2.6646	4.1797	5.0746	5.9216
O2	1.2540		2.4023	3.6242	4.8936	6.0864	2.0585	2.6677	3.9173	5.0575	6.2995	7.0250
C3	1.4597	2.4023		1.3653	2.4952	3.7337	2.1801	1.0915	2.1194	2.7260	4.1035	4.6329
C4	2.4647	3.6242	1.3653		1.4496	2.4725	2.6490	2.1460	1.0959	2.1737	2.7411	3.4658
C5	3.8290	4.8936	2.4952	1.4496		1.3562	4.0986	2.7728	2.1747	1.0931	2.1391	2.1407
C6	4.9362	6.0864	3.7337	2.4725	1.3562		4.9778	4.1230	2.6955	2.1216	1.0914	1.0887
H7	1.1150	2.0585	2.1801	2.6490	4.0986	4.9778		3.1358	2.3681	4.6941	4.8718	6.0367
H8	2.1860	2.6677	1.0915	2.1460	2.7728	4.1230	3.1358		3.1021	2.5516	4.7201	4.8474
H9	2.6646	3.9173	2.1194	1.0959	2.1747	2.6955	2.3681	3.1021		3.1223	2.5050	3.7814
H10	4.1797	5.0575	2.7260	2.1737	1.0931	2.1216	4.6941	2.5516	3.1223		3.1020	2.4716
H11	5.0746	6.2995	4.1035	2.7411	2.1391	1.0914	4.8718	4.7201	2.5050	3.1020		1.8557
H12	5.9216	7.0250	4.6329	3.4658	2.1407	1.0887	6.0367	4.8474	3.7814	2.4716	1.8557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.456	C1	C3	H8	117.204
O2	C1	C3	124.385	O2	C1	H7	120.553
C3	C1	H7	115.061	C3	C4	C5	124.828
C3	C4	H9	118.482	C4	C3	H8	121.340
C4	C5	C6	123.548	C4	C5	H10	116.798
C5	C4	H9	116.689	C5	C6	H11	121.470
C5	C6	H12	121.845	C6	C5	H10	119.655
H11	C6	H12	116.686

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B97D3/6-31G

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
1	C	0.167
2	O	-0.404
3	C	-0.132
4	C	-0.110
5	C	-0.073
6	C	-0.307
7	H	0.106
8	H	0.158
9	H	0.146
10	H	0.148
11	H	0.150
12	H	0.153

	x	y	z	Total
	1.214	4.327	0.000	4.494
CHELPG
AIM
ESP

	x	y	z
x	8.451	3.442	0.000
y	3.442	18.041	0.000
z	0.000	0.000	2.803

<r²>	246.022
(<r²>)^1/2	15.685

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B97D3/6-31G

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)