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	-269.250944
Energy at 298.15K	-269.256411
HF Energy	-269.250944
Nuclear repulsion energy	193.510307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3136	10.23
2	A'	3113	3069	10.07
3	A'	3096	3052	7.59
4	A'	3089	3045	10.19
5	A'	3067	3024	6.57
6	A'	2776	2737	127.77
7	A'	1704	1680	313.24
8	A'	1641	1618	68.69
9	A'	1603	1581	26.17
10	A'	1429	1409	3.99
11	A'	1382	1363	0.45
12	A'	1303	1284	1.49
13	A'	1291	1273	1.92
14	A'	1242	1224	2.61
15	A'	1176	1159	25.66
16	A'	1102	1087	113.43
17	A'	951	937	4.28
18	A'	595	586	14.98
19	A'	426	420	0.68
20	A'	380	374	3.55
21	A'	146	144	5.21
22	A"	1028	1013	43.15
23	A"	993	979	2.46
24	A"	962	948	11.47
25	A"	925	913	25.86
26	A"	863	850	7.14
27	A"	639	630	2.20
28	A"	277	273	5.78
29	A"	210	208	1.31
30	A"	92	91	2.32

Atom	x (Å)	y (Å)
C1	-1.093	-1.594
O2	-1.078	-2.812
C3	0.098	-0.745
C4	0.000	0.604
C5	1.119	1.516
C6	0.985	2.854
H7	-2.059	-1.030
H8	1.064	-1.247
H9	-0.997	1.051
H10	2.114	1.074
H11	0.004	3.322
H12	1.847	3.513

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2186	1.4625	2.4550	3.8162	4.9093	1.1187	2.1844	2.6461	4.1714	5.0370	5.8931
O2	1.2186		2.3786	3.5829	4.8541	6.0303	2.0343	2.6532	3.8637	5.0291	6.2294	6.9695
C3	1.4625	2.3786		1.3528	2.4807	3.7065	2.1758	1.0884	2.1027	2.7152	4.0682	4.6035
C4	2.4550	3.5829	1.3528		1.4431	2.4558	2.6291	2.1349	1.0921	2.1656	2.7179	3.4459
C5	3.8162	4.8541	2.4807	1.4431		1.3443	4.0721	2.7633	2.1661	1.0895	2.1225	2.1260
C6	4.9093	6.0303	3.7065	2.4558	1.3443		4.9350	4.1012	2.6797	2.1080	1.0876	1.0853
H7	1.1187	2.0343	2.1758	2.6291	4.0721	4.9350		3.1304	2.3362	4.6736	4.8166	5.9920
H8	2.1844	2.6532	1.0884	2.1349	2.7633	4.1012	3.1304		3.0858	2.5469	4.6902	4.8240
H9	2.6461	3.8637	2.1027	1.0921	2.1661	2.6797	2.3362	3.0858		3.1111	2.4824	3.7623
H10	4.1714	5.0291	2.7152	2.1656	1.0895	2.1080	4.6736	2.5469	3.1111		3.0839	2.4543
H11	5.0370	6.2294	4.0682	2.7179	2.1225	1.0876	4.8166	4.6902	2.4824	3.0839		1.8533
H12	5.8931	6.9695	4.6035	3.4459	2.1260	1.0853	5.9920	4.8240	3.7623	2.4543	1.8533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.342	C1	C3	H8	117.056
O2	C1	C3	124.799	O2	C1	H7	120.949
C3	C1	H7	114.252	C3	C4	C5	125.035
C3	C4	H9	118.257	C4	C3	H8	121.602
C4	C5	C6	123.492	C4	C5	H10	116.849
C5	C4	H9	116.708	C5	C6	H11	121.204
C5	C6	H12	121.730	C6	C5	H10	119.659
H11	C6	H12	117.066

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B97D3/cc-pVTZ

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	0.126
2	O	-0.258
3	C	-0.096
4	C	-0.059
5	C	-0.043
6	C	-0.224
7	H	0.023
8	H	0.107
9	H	0.098
10	H	0.108
11	H	0.105
12	H	0.113

	x	y	z	Total
	1.107	3.960	0.000	4.112
CHELPG
AIM
ESP

	x	y	z
x	9.510	3.330	0.000
y	3.330	18.748	0.000
z	0.000	0.000	4.908

<r²>	242.709
(<r²>)^1/2	15.579

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)