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	-50.234193
Energy at 298.15K	-50.244762
Nuclear repulsion energy	128.408166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	2998	62.07
2	A'	3056	2951	35.33
3	A'	3036	2932	27.88
4	A'	3025	2921	53.54
5	A'	3014	2910	23.37
6	A'	2893	2794	169.28
7	A'	1798	1736	174.89
8	A'	1508	1456	8.88
9	A'	1493	1441	1.31
10	A'	1484	1433	2.25
11	A'	1454	1404	17.31
12	A'	1412	1364	4.96
13	A'	1406	1358	3.90
14	A'	1399	1351	11.00
15	A'	1356	1309	13.57
16	A'	1265	1221	1.62
17	A'	1124	1086	11.09
18	A'	1060	1024	0.61
19	A'	1029	993	1.11
20	A'	907	876	0.30
21	A'	882	852	12.36
22	A'	675	652	12.01
23	A'	385	372	1.87
24	A'	281	271	4.44
25	A'	131	126	5.62
26	A"	3110	3003	148.89
27	A"	3097	2991	3.36
28	A"	3055	2950	5.82
29	A"	3042	2938	18.78
30	A"	1497	1445	8.44
31	A"	1322	1277	0.17
32	A"	1299	1255	0.02
33	A"	1220	1178	0.14
34	A"	1126	1087	0.81
35	A"	960	927	0.58
36	A"	830	802	0.53
37	A"	722	698	3.01
38	A"	647	625	7.03
39	A"	227	219	0.00
40	A"	168	162	1.85
41	A"	107	103	1.31
42	A"	67	65	2.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.832	-2.087	0.000
C2	-0.369	-1.140	0.000
C3	0.000	0.359	0.000
C4	-1.246	1.279	0.000
C5	-0.864	2.780	0.000
O6	2.007	-1.738	0.000
H7	0.571	-3.180	0.000
H8	-0.989	-1.407	0.880
H9	-0.989	-1.407	-0.880
H10	0.629	0.576	-0.882
H11	0.629	0.576	0.882
H12	-1.870	1.057	0.886
H13	-1.870	1.057	-0.886
H14	-1.760	3.424	0.000
H15	-0.263	3.035	-0.892
H16	-0.263	3.035	0.892

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5298	2.5836	3.9557	5.1539	1.2258	1.1229	2.1339	2.1339	2.8125	2.8125	4.2390	4.2390	6.0908	5.3132	5.3132
C2	1.5298		1.5438	2.5729	3.9509	2.4504	2.2459	1.1089	1.1089	2.1719	2.1719	2.8041	2.8041	4.7718	4.2706	4.2706
C3	2.5836	1.5438		1.5486	2.5704	2.9026	3.5841	2.2066	2.2066	1.1043	1.1043	2.1838	2.1838	3.5351	2.8330	2.8330
C4	3.9557	2.5729	1.5486		1.5485	4.4365	4.8145	2.8378	2.8378	2.1873	2.1873	1.1067	1.1067	2.2063	2.2009	2.2009
C5	5.1539	3.9509	2.5704	1.5485		5.3528	6.1296	4.2797	4.2797	2.8040	2.8040	2.1833	2.1833	1.1043	1.1050	1.1050
O6	1.2258	2.4504	2.9026	4.4365	5.3528		2.0342	3.1400	3.1400	2.8340	2.8340	4.8606	4.8606	6.3910	5.3600	5.3600
H7	1.1229	2.2459	3.5841	4.8145	6.1296	2.0342		2.5205	2.5205	3.8577	3.8577	4.9689	4.9689	7.0035	6.3333	6.3333
H8	2.1339	1.1089	2.2066	2.8378	4.2797	3.1400	2.5205		1.7607	3.1064	2.5583	2.6160	3.1567	4.9708	4.8367	4.5005
H9	2.1339	1.1089	2.2066	2.8378	4.2797	3.1400	2.5205	1.7607		2.5583	3.1064	3.1567	2.6160	4.9708	4.5005	4.8367
H10	2.8125	2.1719	1.1043	2.1873	2.8040	2.8340	3.8577	3.1064	2.5583		1.7635	3.0983	2.5442	3.8209	2.6159	3.1603
H11	2.8125	2.1719	1.1043	2.1873	2.8040	2.8340	3.8577	2.5583	3.1064	1.7635		2.5442	3.0983	3.8209	3.1603	2.6159
H12	4.2390	2.8041	2.1838	1.1067	2.1833	4.8606	4.9689	2.6160	3.1567	3.0983	2.5442		1.7728	2.5306	3.1076	2.5487
H13	4.2390	2.8041	2.1838	1.1067	2.1833	4.8606	4.9689	3.1567	2.6160	2.5442	3.0983	1.7728		2.5306	2.5487	3.1076
H14	6.0908	4.7718	3.5351	2.2063	1.1043	6.3910	7.0035	4.9708	4.9708	3.8209	3.8209	2.5306	2.5306		1.7857	1.7857
H15	5.3132	4.2706	2.8330	2.2009	1.1050	5.3600	6.3333	4.8367	4.5005	2.6159	3.1603	3.1076	2.5487	1.7857		1.7831
H16	5.3132	4.2706	2.8330	2.2009	1.1050	5.3600	6.3333	4.5005	4.8367	3.1603	2.6159	2.5487	3.1076	1.7857	1.7831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.407	C1	C2	H8	106.854
C1	C2	H9	106.854	C2	C1	O6	125.204
C2	C1	H7	114.840	C2	C3	C4	112.611
C2	C3	H10	109.078	C2	C3	H11	109.078
C3	C2	H8	111.526	C3	C2	H9	111.526
C3	C4	C5	112.181	C3	C4	H12	109.529
C3	C4	H13	109.529	C4	C3	H10	109.942
C4	C3	H11	109.942	C4	C5	H14	111.446
C4	C5	H15	110.975	C4	C5	H16	110.975
C5	C4	H12	109.497	C5	C4	H13	109.497
O6	C1	H7	119.955	H8	C2	H9	105.099
H10	C3	H11	105.966	H12	C4	H13	106.441
H14	C5	H15	107.856	H14	C5	H16	107.856
H15	C5	H16	107.569

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B3LYP/CEP-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	-0.249
2	C	-0.090
3	C	-0.348
4	C	-0.170
5	C	-0.421
6	O	-0.097
7	H	0.171
8	H	0.135
9	H	0.135
10	H	0.136
11	H	0.136
12	H	0.111
13	H	0.111
14	H	0.173
15	H	0.134
16	H	0.134

	x	y	z	Total
	-2.880	-0.161	0.000	2.885
CHELPG
AIM
ESP

	x	y	z
x	8.593	-0.671	0.000
y	-0.671	9.772	0.000
z	0.000	0.000	6.468

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)