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	-270.285733
Energy at 298.15K	-270.296548
Nuclear repulsion energy	229.851444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	3003	34.67
2	A'	3065	2957	25.36
3	A'	3046	2939	18.77
4	A'	3037	2930	19.83
5	A'	3023	2917	14.54
6	A'	2900	2798	158.34
7	A'	1739	1678	77.90
8	A'	1572	1517	7.58
9	A'	1556	1501	3.09
10	A'	1544	1490	1.18
11	A'	1505	1452	19.78
12	A'	1463	1412	4.26
13	A'	1442	1391	5.97
14	A'	1403	1354	1.45
15	A'	1382	1333	10.23
16	A'	1311	1265	16.34
17	A'	1146	1106	16.52
18	A'	1060	1022	2.05
19	A'	1022	987	1.98
20	A'	927	895	0.34
21	A'	887	856	15.14
22	A'	695	670	9.74
23	A'	400	386	2.30
24	A'	299	288	4.90
25	A'	142	137	5.11
26	A"	3116	3006	70.83
27	A"	3101	2992	1.28
28	A"	3062	2955	3.78
29	A"	3047	2940	5.42
30	A"	1566	1511	8.35
31	A"	1367	1319	0.17
32	A"	1350	1302	0.00
33	A"	1273	1228	0.00
34	A"	1185	1143	0.33
35	A"	1014	979	1.02
36	A"	885	854	0.58
37	A"	766	739	2.10
38	A"	695	671	6.98
39	A"	240	231	0.00
40	A"	194	187	0.65
41	A"	109	106	1.26
42	A"	51	49	1.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.776	-2.084	0.000
C2	-0.417	-1.149	0.000
C3	0.000	0.330	0.000
C4	-1.207	1.291	0.000
C5	-0.763	2.770	0.000
O6	1.948	-1.710	0.000
H7	0.506	-3.159	0.000
H8	-1.036	-1.386	0.880
H9	-1.036	-1.386	-0.880
H10	0.627	0.523	-0.879
H11	0.627	0.523	0.879
H12	-1.829	1.094	0.884
H13	-1.829	1.094	-0.884
H14	-1.629	3.442	0.000
H15	-0.158	2.989	-0.887
H16	-0.158	2.989	0.887

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5155	2.5354	3.9142	5.0918	1.2308	1.1084	2.1313	2.1313	2.7549	2.7549	4.2025	4.2025	6.0261	5.2334	5.2334
C2	1.5155		1.5371	2.5650	3.9344	2.4316	2.2117	1.1012	1.1012	2.1585	2.1585	2.7937	2.7937	4.7483	4.2400	4.2400
C3	2.5354	1.5371		1.5429	2.5564	2.8214	3.5256	2.1890	2.1890	1.0965	1.0965	2.1699	2.1699	3.5122	2.8072	2.8072
C4	3.9142	2.5650	1.5429		1.5438	4.3551	4.7685	2.8231	2.8231	2.1738	2.1738	1.0983	1.0983	2.1917	2.1838	2.1838
C5	5.0918	3.9344	2.5564	1.5438		5.2372	6.0632	4.2566	4.2566	2.7846	2.7846	2.1736	2.1736	1.0955	1.0962	1.0962
O6	1.2308	2.4316	2.8214	4.3551	5.2372		2.0441	3.1282	3.1282	2.7399	2.7399	4.7867	4.7867	6.2723	5.2256	5.2256
H7	1.1084	2.2117	3.5256	4.7685	6.0632	2.0441		2.5091	2.5091	3.7872	3.7872	4.9315	4.9315	6.9375	6.2467	6.2467
H8	2.1313	1.1012	2.1890	2.8231	4.2566	3.1282	2.5091		1.7599	3.0824	2.5314	2.6035	3.1446	4.9430	4.7990	4.4617
H9	2.1313	1.1012	2.1890	2.8231	4.2566	3.1282	2.5091	1.7599		2.5314	3.0824	3.1446	2.6035	4.9430	4.4617	4.7990
H10	2.7549	2.1585	1.0965	2.1738	2.7846	2.7399	3.7872	3.0824	2.5314		1.7576	3.0760	2.5211	3.7920	2.5877	3.1329
H11	2.7549	2.1585	1.0965	2.1738	2.7846	2.7399	3.7872	2.5314	3.0824	1.7576		2.5211	3.0760	3.7920	3.1329	2.5877
H12	4.2025	2.7937	2.1699	1.0983	2.1736	4.7867	4.9315	2.6035	3.1446	3.0760	2.5211		1.7673	2.5167	3.0850	2.5261
H13	4.2025	2.7937	2.1699	1.0983	2.1736	4.7867	4.9315	3.1446	2.6035	2.5211	3.0760	1.7673		2.5167	2.5261	3.0850
H14	6.0261	4.7483	3.5122	2.1917	1.0955	6.2723	6.9375	4.9430	4.9430	3.7920	3.7920	2.5167	2.5167		1.7763	1.7763
H15	5.2334	4.2400	2.8072	2.1838	1.0962	5.2256	6.2467	4.7990	4.4617	2.5877	3.1329	3.0850	2.5261	1.7763		1.7746
H16	5.2334	4.2400	2.8072	2.1838	1.0962	5.2256	6.2467	4.4617	4.7990	3.1329	2.5877	2.5261	3.0850	1.7763	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.312	C1	C2	H8	108.035
C1	C2	H9	108.035	C2	C1	O6	124.273
C2	C1	H7	113.999	C2	C3	C4	112.771
C2	C3	H10	108.936	C2	C3	H11	108.936
C3	C2	H8	111.055	C3	C2	H9	111.055
C3	C4	C5	111.830	C3	C4	H12	109.327
C3	C4	H13	109.327	C4	C3	H10	109.734
C4	C3	H11	109.734	C4	C5	H14	111.143
C4	C5	H15	110.479	C4	C5	H16	110.479
C5	C4	H12	109.553	C5	C4	H13	109.553
O6	C1	H7	121.728	H8	C2	H9	106.085
H10	C3	H11	106.533	H12	C4	H13	107.135
H14	C5	H15	108.281	H14	C5	H16	108.281
H15	C5	H16	108.079

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B3LYP/3-21G

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	0.265
2	C	-0.495
3	C	-0.347
4	C	-0.382
5	C	-0.550
6	O	-0.413
7	H	0.156
8	H	0.216
9	H	0.216
10	H	0.202
11	H	0.202
12	H	0.184
13	H	0.184
14	H	0.186
15	H	0.189
16	H	0.189

	x	y	z	Total
	-2.398	-0.161	0.000	2.404
CHELPG
AIM
ESP

	x	y	z
x	7.930	-0.350	0.000
y	-0.350	8.828	0.000
z	0.000	0.000	6.171

<r²>	251.209
(<r²>)^1/2	15.850

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)