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	-271.520167
Energy at 298.15K	-271.530737
HF Energy	-271.520167
Nuclear repulsion energy	230.019084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3039	3002	31.76
2	A'	2972	2936	36.65
3	A'	2965	2929	20.37
4	A'	2945	2909	21.74
5	A'	2928	2892	22.06
6	A'	2767	2734	169.70
7	A'	1749	1728	154.92
8	A'	1457	1440	9.09
9	A'	1442	1425	0.83
10	A'	1432	1415	0.87
11	A'	1391	1374	16.06
12	A'	1366	1349	10.59
13	A'	1361	1345	2.27
14	A'	1347	1331	6.07
15	A'	1316	1300	18.60
16	A'	1235	1220	6.29
17	A'	1105	1091	10.12
18	A'	1053	1040	0.23
19	A'	1018	1005	1.88
20	A'	897	886	1.21
21	A'	868	857	17.27
22	A'	675	666	10.70
23	A'	383	379	2.01
24	A'	279	275	3.57
25	A'	130	128	4.94
26	A"	3032	2996	48.95
27	A"	3010	2974	21.24
28	A"	2971	2935	5.77
29	A"	2950	2914	6.48
30	A"	1445	1428	7.80
31	A"	1286	1271	0.23
32	A"	1263	1247	0.05
33	A"	1192	1178	0.03
34	A"	1113	1100	0.40
35	A"	945	933	0.53
36	A"	826	816	0.15
37	A"	721	713	2.63
38	A"	637	629	3.73
39	A"	225	223	0.00
40	A"	182	180	0.79
41	A"	107	106	0.95
42	A"	63	62	1.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.831	-2.069	0.000
C2	-0.352	-1.131	0.000
C3	0.000	0.356	0.000
C4	-1.233	1.265	0.000
C5	-0.876	2.754	0.000
O6	1.995	-1.719	0.000
H7	0.570	-3.158	0.000
H8	-0.974	-1.398	0.874
H9	-0.974	-1.398	-0.874
H10	0.627	0.578	-0.877
H11	0.627	0.578	0.877
H12	-1.856	1.036	0.881
H13	-1.856	1.036	-0.881
H14	-1.775	3.386	0.000
H15	-0.282	3.017	-0.887
H16	-0.282	3.017	0.887

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5100	2.5633	3.9215	5.1161	1.2147	1.1207	2.1146	2.1146	2.7954	2.7954	4.1994	4.1994	6.0454	5.2809	5.2809
C2	1.5100		1.5280	2.5529	3.9199	2.4195	2.2277	1.1056	1.1056	2.1558	2.1558	2.7805	2.7805	4.7357	4.2419	4.2419
C3	2.5633	1.5280		1.5323	2.5530	2.8785	3.5606	2.1889	2.1889	1.1008	1.1008	2.1639	2.1639	3.5116	2.8188	2.8188
C4	3.9215	2.5529	1.5323		1.5310	4.3964	4.7773	2.8156	2.8156	2.1689	2.1689	1.1027	1.1027	2.1889	2.1818	2.1818
C5	5.1161	3.9199	2.5530	1.5310		5.3154	6.0869	4.2448	4.2448	2.7867	2.7867	2.1652	2.1652	1.0987	1.0996	1.0996
O6	1.2147	2.4195	2.8785	4.3964	5.3154		2.0249	3.1111	3.1111	2.8134	2.8134	4.8160	4.8160	6.3463	5.3292	5.3292
H7	1.1207	2.2277	3.5606	4.7773	6.0869	2.0249		2.4991	2.4991	3.8383	3.8383	4.9248	4.9248	6.9521	6.2966	6.2966
H8	2.1146	1.1056	2.1889	2.8156	4.2448	3.1111	2.4991		1.7481	3.0881	2.5437	2.5893	3.1279	4.9295	4.8038	4.4694
H9	2.1146	1.1056	2.1889	2.8156	4.2448	3.1111	2.4991	1.7481		2.5437	3.0881	3.1279	2.5893	4.9295	4.4694	4.8038
H10	2.7954	2.1558	1.1008	2.1689	2.7867	2.8134	3.8383	3.0881	2.5437		1.7538	3.0767	2.5252	3.7983	2.6030	3.1442
H11	2.7954	2.1558	1.1008	2.1689	2.7867	2.8134	3.8383	2.5437	3.0881	1.7538		2.5252	3.0767	3.7983	3.1442	2.6030
H12	4.1994	2.7805	2.1639	1.1027	2.1652	4.8160	4.9248	2.5893	3.1279	3.0767	2.5252		1.7616	2.5113	3.0867	2.5305
H13	4.1994	2.7805	2.1639	1.1027	2.1652	4.8160	4.9248	3.1279	2.5893	2.5252	3.0767	1.7616		2.5113	2.5305	3.0867
H14	6.0454	4.7357	3.5116	2.1889	1.0987	6.3463	6.9521	4.9295	4.9295	3.7983	3.7983	2.5113	2.5113		1.7756	1.7756
H15	5.2809	4.2419	2.8188	2.1818	1.0996	5.3292	6.2966	4.8038	4.4694	2.6030	3.1442	3.0867	2.5305	1.7756		1.7737
H16	5.2809	4.2419	2.8188	2.1818	1.0996	5.3292	6.2966	4.4694	4.8038	3.1442	2.6030	2.5305	3.0867	1.7756	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.073	C1	C2	H8	106.871
C1	C2	H9	106.871	C2	C1	O6	124.888
C2	C1	H7	114.926	C2	C3	C4	113.069
C2	C3	H10	109.108	C2	C3	H11	109.108
C3	C2	H8	111.433	C3	C2	H9	111.433
C3	C4	C5	112.905	C3	C4	H12	109.327
C3	C4	H13	109.327	C4	C3	H10	109.832
C4	C3	H11	109.832	C4	C5	H14	111.633
C4	C5	H15	111.013	C4	C5	H16	111.013
C5	C4	H12	109.516	C5	C4	H13	109.516
O6	C1	H7	120.186	H8	C2	H9	104.482
H10	C3	H11	105.618	H12	C4	H13	106.018
H14	C5	H15	107.743	H14	C5	H16	107.743
H15	C5	H16	107.514

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: PBEPBE/Def2TZVPP

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	0.055
2	C	-0.048
3	C	-0.086
4	C	-0.078
5	C	-0.255
6	O	-0.236
7	H	0.046
8	H	0.068
9	H	0.068
10	H	0.062
11	H	0.062
12	H	0.053
13	H	0.053
14	H	0.081
15	H	0.077
16	H	0.077

	x	y	z
x	10.284	-0.656	0.000
y	-0.656	11.760	0.000
z	0.000	0.000	8.017

<r²>	254.329
(<r²>)^1/2	15.948

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)