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	-270.490255
Energy at 298.15K	-270.501132
Nuclear repulsion energy	228.141992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	2985	38.43
2	A'	3062	2909	33.35
3	A'	3055	2903	20.87
4	A'	3038	2887	26.91
5	A'	3029	2878	31.31
6	A'	2990	2841	118.12
7	A'	1637	1556	40.39
8	A'	1582	1503	7.40
9	A'	1569	1491	0.91
10	A'	1562	1484	1.32
11	A'	1536	1459	17.88
12	A'	1486	1412	2.92
13	A'	1452	1380	4.58
14	A'	1440	1369	0.11
15	A'	1413	1343	11.25
16	A'	1334	1267	8.52
17	A'	1167	1109	12.71
18	A'	1106	1051	1.26
19	A'	1066	1013	2.00
20	A'	944	897	0.57
21	A'	922	876	10.35
22	A'	694	659	11.16
23	A'	406	386	2.13
24	A'	302	287	4.33
25	A'	145	137	5.27
26	A"	3140	2984	58.12
27	A"	3113	2958	33.82
28	A"	3076	2923	7.09
29	A"	3064	2911	9.38
30	A"	1573	1495	6.65
31	A"	1370	1301	0.21
32	A"	1357	1289	0.06
33	A"	1296	1232	0.09
34	A"	1204	1144	0.42
35	A"	1013	963	0.63
36	A"	894	850	0.26
37	A"	778	740	0.78
38	A"	715	679	4.58
39	A"	249	236	0.00
40	A"	164	156	1.12
41	A"	109	104	1.26
42	A"	74	70	2.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.810	-2.089	0.000
C2	-0.381	-1.149	0.000
C3	0.000	0.346	0.000
C4	-1.235	1.276	0.000
C5	-0.852	2.773	0.000
O6	2.012	-1.709	0.000
H7	0.577	-3.171	0.000
H8	-1.005	-1.389	0.880
H9	-1.005	-1.389	-0.880
H10	0.626	0.561	-0.880
H11	0.626	0.561	0.880
H12	-1.856	1.054	0.884
H13	-1.856	1.054	-0.884
H14	-1.746	3.412	0.000
H15	-0.255	3.021	-0.889
H16	-0.255	3.021	0.889

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5180	2.5658	3.9376	5.1381	1.2605	1.1066	2.1351	2.1351	2.7983	2.7983	4.2155	4.2155	6.0658	5.2946	5.2946
C2	1.5180		1.5421	2.5703	3.9496	2.4583	2.2374	1.1052	1.1052	2.1706	2.1706	2.7943	2.7943	4.7604	4.2649	4.2649
C3	2.5658	1.5421		1.5462	2.5724	2.8758	3.5631	2.1896	2.1896	1.1013	1.1013	2.1746	2.1746	3.5286	2.8304	2.8304
C4	3.9376	2.5703	1.5462		1.5453	4.4106	4.8013	2.8162	2.8162	2.1791	2.1791	1.1029	1.1029	2.1965	2.1900	2.1900
C5	5.1381	3.9496	2.5724	1.5453		5.3188	6.1127	4.2569	4.2569	2.8020	2.8020	2.1782	2.1782	1.0988	1.0995	1.0995
O6	1.2605	2.4583	2.8758	4.4106	5.3188		2.0488	3.1589	3.1589	2.8018	2.8018	4.8354	4.8354	6.3519	5.3196	5.3196
H7	1.1066	2.2374	3.5631	4.8013	6.1127	2.0488		2.5394	2.5394	3.8342	3.8342	4.9545	4.9545	6.9803	6.3097	6.3097
H8	2.1351	1.1052	2.1896	2.8162	4.2569	3.1589	2.5394		1.7608	3.0921	2.5419	2.5874	3.1316	4.9373	4.8105	4.4732
H9	2.1351	1.1052	2.1896	2.8162	4.2569	3.1589	2.5394	1.7608		2.5419	3.0921	3.1316	2.5874	4.9373	4.4732	4.8105
H10	2.7983	2.1706	1.1013	2.1791	2.8020	2.8018	3.8342	3.0921	2.5419		1.7607	3.0848	2.5306	3.8115	2.6125	3.1554
H11	2.7983	2.1706	1.1013	2.1791	2.8020	2.8018	3.8342	2.5419	3.0921	1.7607		2.5306	3.0848	3.8115	3.1554	2.6125
H12	4.2155	2.7943	2.1746	1.1029	2.1782	4.8354	4.9545	2.5874	3.1316	3.0848	2.5306		1.7675	2.5207	3.0946	2.5363
H13	4.2155	2.7943	2.1746	1.1029	2.1782	4.8354	4.9545	3.1316	2.5874	2.5306	3.0848	1.7675		2.5207	2.5363	3.0946
H14	6.0658	4.7604	3.5286	2.1965	1.0988	6.3519	6.9803	4.9373	4.9373	3.8115	3.8115	2.5207	2.5207		1.7796	1.7796
H15	5.2946	4.2649	2.8304	2.1900	1.0995	5.3196	6.3097	4.8105	4.4732	2.6125	3.1554	3.0946	2.5363	1.7796		1.7786
H16	5.2946	4.2649	2.8304	2.1900	1.0995	5.3196	6.3097	4.4732	4.8105	3.1554	2.6125	2.5363	3.0946	1.7796	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.959	C1	C2	H8	107.930
C1	C2	H9	107.930	C2	C1	O6	124.180
C2	C1	H7	116.082	C2	C3	C4	112.669
C2	C3	H10	109.265	C2	C3	H11	109.265
C3	C2	H8	110.515	C3	C2	H9	110.515
C3	C4	C5	112.632	C3	C4	H12	109.210
C3	C4	H13	109.210	C4	C3	H10	109.644
C4	C3	H11	109.644	C4	C5	H14	111.225
C4	C5	H15	110.668	C4	C5	H16	110.668
C5	C4	H12	109.544	C5	C4	H13	109.544
O6	C1	H7	119.739	H8	C2	H9	105.605
H10	C3	H11	106.142	H12	C4	H13	106.513
H14	C5	H15	108.100	H14	C5	H16	108.100
H15	C5	H16	107.963

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: MP2=FULL/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

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: MP2=FULL/6-31G

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)