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	-49.407599
Energy at 298.15K	-49.418285
HF Energy	-48.831289
Nuclear repulsion energy	127.343642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	2993	54.89
2	A'	2984	2912	36.81
3	A'	2963	2892	11.81
4	A'	2957	2886	133.24
5	A'	2955	2884	10.05
6	A'	2929	2859	84.85
7	A'	1579	1542	53.00
8	A'	1537	1500	11.32
9	A'	1520	1484	1.52
10	A'	1511	1475	1.45
11	A'	1492	1456	20.29
12	A'	1448	1413	3.34
13	A'	1421	1387	3.95
14	A'	1406	1372	1.18
15	A'	1385	1352	12.77
16	A'	1299	1268	6.07
17	A'	1136	1108	10.58
18	A'	1084	1058	0.55
19	A'	1040	1015	1.96
20	A'	913	891	0.45
21	A'	891	870	7.95
22	A'	666	650	11.13
23	A'	388	379	1.80
24	A'	287	280	4.12
25	A'	135	132	5.23
26	A"	3067	2993	108.80
27	A"	3050	2977	19.51
28	A"	3011	2938	6.65
29	A"	3002	2930	14.81
30	A"	1526	1489	7.23
31	A"	1319	1288	0.27
32	A"	1311	1280	0.06
33	A"	1256	1226	0.26
34	A"	1169	1141	1.22
35	A"	967	944	0.25
36	A"	856	836	0.31
37	A"	747	729	0.25
38	A"	678	662	4.05
39	A"	227	221	0.00
40	A"	144	141	1.77
41	A"	103	100	0.76
42	A"	70	68	3.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.829	-2.111	0.000
C2	-0.381	-1.160	0.000
C3	0.000	0.352	0.000
C4	-1.257	1.283	0.000
C5	-0.877	2.799	0.000
O6	2.042	-1.719	0.000
H7	0.606	-3.200	0.000
H8	-1.001	-1.404	0.887
H9	-1.001	-1.404	-0.887
H10	0.622	0.569	-0.888
H11	0.622	0.569	0.888
H12	-1.873	1.056	0.892
H13	-1.873	1.056	-0.892
H14	-1.777	3.437	0.000
H15	-0.278	3.047	-0.894
H16	-0.278	3.047	0.894

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5390	2.5989	3.9831	5.1973	1.2748	1.1122	2.1527	2.1527	2.8304	2.8304	4.2574	4.2574	6.1290	5.3504	5.3504
C2	1.5390		1.5590	2.5944	3.9891	2.4866	2.2670	1.1093	1.1093	2.1865	2.1865	2.8161	2.8161	4.8035	4.3016	4.3016
C3	2.5989	1.5590		1.5635	2.5987	2.9085	3.6041	2.2073	2.2073	1.1053	1.1053	2.1905	2.1905	3.5596	2.8526	2.8526
C4	3.9831	2.5944	1.5635		1.5630	4.4598	4.8546	2.8407	2.8407	2.1970	2.1970	1.1074	1.1074	2.2160	2.2068	2.2068
C5	5.1973	3.9891	2.5987	1.5630		5.3783	6.1796	4.2970	4.2970	2.8295	2.8295	2.1966	2.1966	1.1034	1.1043	1.1043
O6	1.2748	2.4866	2.9085	4.4598	5.3783		2.0634	3.1850	3.1850	2.8350	2.8350	4.8809	4.8809	6.4158	5.3753	5.3753
H7	1.1122	2.2670	3.6041	4.8546	6.1796	2.0634		2.5681	2.5681	3.8724	3.8724	5.0058	5.0058	7.0519	6.3726	6.3726
H8	2.1527	1.1093	2.2073	2.8407	4.2970	3.1850	2.5681		1.7735	3.1103	2.5546	2.6101	3.1584	4.9821	4.8481	4.5092
H9	2.1527	1.1093	2.2073	2.8407	4.2970	3.1850	2.5681	1.7735		2.5546	3.1103	3.1584	2.6101	4.9821	4.5092	4.8481
H10	2.8304	2.1865	1.1053	2.1970	2.8295	2.8350	3.8724	3.1103	2.5546		1.7751	3.1030	2.5423	3.8428	2.6364	3.1820
H11	2.8304	2.1865	1.1053	2.1970	2.8295	2.8350	3.8724	2.5546	3.1103	1.7751		2.5423	3.1030	3.8428	3.1820	2.6364
H12	4.2574	2.8161	2.1905	1.1074	2.1966	4.8809	5.0058	2.6101	3.1584	3.1030	2.5423		1.7834	2.5440	3.1140	2.5509
H13	4.2574	2.8161	2.1905	1.1074	2.1966	4.8809	5.0058	3.1584	2.6101	2.5423	3.1030	1.7834		2.5440	2.5509	3.1140
H14	6.1290	4.8035	3.5596	2.2160	1.1034	6.4158	7.0519	4.9821	4.9821	3.8428	3.8428	2.5440	2.5440		1.7883	1.7883
H15	5.3504	4.3016	2.8526	2.2068	1.1043	5.3753	6.3726	4.8481	4.5092	2.6364	3.1820	3.1140	2.5509	1.7883		1.7885
H16	5.3504	4.3016	2.8526	2.2068	1.1043	5.3753	6.3726	4.5092	4.8481	3.1820	2.6364	2.5509	3.1140	1.7883	1.7885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.044	C1	C2	H8	107.646
C1	C2	H9	107.646	C2	C1	O6	123.912
C2	C1	H7	116.611	C2	C3	C4	112.381
C2	C3	H10	109.115	C2	C3	H11	109.115
C3	C2	H8	110.502	C3	C2	H9	110.502
C3	C4	C5	112.442	C3	C4	H12	109.002
C3	C4	H13	109.002	C4	C3	H10	109.622
C4	C3	H11	109.622	C4	C5	H14	111.251
C4	C5	H15	110.472	C4	C5	H16	110.472
C5	C4	H12	109.501	C5	C4	H13	109.501
O6	C1	H7	119.477	H8	C2	H9	106.140
H10	C3	H11	106.828	H12	C4	H13	107.256
H14	C5	H15	108.197	H14	C5	H16	108.197
H15	C5	H16	108.149

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)