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	-271.717384
Energy at 298.15K	-271.728152
Nuclear repulsion energy	231.265741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	2999	32.78
2	A'	3080	2930	29.86
3	A'	3066	2918	22.73
4	A'	3051	2903	27.19
5	A'	3039	2892	18.42
6	A'	2919	2778	154.58
7	A'	1864	1773	144.95
8	A'	1524	1450	6.74
9	A'	1509	1435	0.89
10	A'	1500	1428	1.28
11	A'	1464	1393	13.67
12	A'	1434	1365	12.92
13	A'	1429	1360	1.27
14	A'	1425	1355	7.59
15	A'	1380	1313	15.03
16	A'	1286	1223	3.86
17	A'	1150	1094	11.74
18	A'	1093	1040	0.57
19	A'	1058	1007	1.15
20	A'	934	889	1.17
21	A'	909	864	13.41
22	A'	700	666	13.29
23	A'	397	378	1.81
24	A'	292	278	4.54
25	A'	137	130	5.17
26	A"	3146	2994	52.13
27	A"	3126	2975	21.52
28	A"	3087	2937	7.99
29	A"	3071	2922	8.16
30	A"	1514	1440	7.32
31	A"	1339	1274	0.21
32	A"	1319	1255	0.06
33	A"	1243	1183	0.00
34	A"	1166	1109	0.04
35	A"	985	937	1.31
36	A"	860	818	0.12
37	A"	748	711	2.67
38	A"	671	638	3.93
39	A"	240	228	0.00
40	A"	183	174	0.93
41	A"	111	106	1.06
42	A"	66	63	1.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.819	-2.058	0.000
C2	-0.363	-1.129	0.000
C3	0.000	0.347	0.000
C4	-1.221	1.262	0.000
C5	-0.851	2.741	0.000
O6	1.973	-1.702	0.000
H7	0.563	-3.141	0.000
H8	-0.983	-1.393	0.869
H9	-0.983	-1.393	-0.869
H10	0.628	0.560	-0.872
H11	0.628	0.560	0.872
H12	-1.843	1.040	0.876
H13	-1.843	1.040	-0.876
H14	-1.740	3.376	0.000
H15	-0.257	2.999	-0.882
H16	-0.257	2.999	0.882

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5032	2.5408	3.8967	5.0810	1.2077	1.1125	2.1082	2.1082	2.7664	2.7664	4.1771	4.1771	6.0066	5.2451	5.2451
C2	1.5032		1.5204	2.5407	3.9006	2.4053	2.2141	1.0998	1.0998	2.1441	2.1441	2.7679	2.7679	4.7112	4.2229	4.2229
C3	2.5408	1.5204		1.5255	2.5403	2.8448	3.5329	2.1797	2.1797	1.0953	1.0953	2.1547	2.1547	3.4933	2.8066	2.8066
C4	3.8967	2.5407	1.5255		1.5238	4.3575	4.7504	2.8043	2.8043	2.1608	2.1608	1.0972	1.0972	2.1768	2.1730	2.1730
C5	5.0810	3.9006	2.5403	1.5238		5.2645	6.0488	4.2264	4.2264	2.7749	2.7749	2.1551	2.1551	1.0929	1.0941	1.0941
O6	1.2077	2.4053	2.8448	4.3575	5.2645		2.0144	3.0967	3.0967	2.7730	2.7730	4.7798	4.7798	6.2912	5.2779	5.2779
H7	1.1125	2.2141	3.5329	4.7504	6.0488	2.0144		2.4896	2.4896	3.8030	3.8030	4.9019	4.9019	6.9117	6.2568	6.2568
H8	2.1082	1.0998	2.1797	2.8043	4.2264	3.0967	2.4896		1.7384	3.0729	2.5322	2.5803	3.1149	4.9068	4.7839	4.4519
H9	2.1082	1.0998	2.1797	2.8043	4.2264	3.0967	2.4896	1.7384		2.5322	3.0729	3.1149	2.5803	4.9068	4.4519	4.7839
H10	2.7664	2.1441	1.0953	2.1608	2.7749	2.7730	3.8030	3.0729	2.5322		1.7436	3.0640	2.5168	3.7810	2.5944	3.1315
H11	2.7664	2.1441	1.0953	2.1608	2.7749	2.7730	3.8030	2.5322	3.0729	1.7436		2.5168	3.0640	3.7810	3.1315	2.5944
H12	4.1771	2.7679	2.1547	1.0972	2.1551	4.7798	4.9019	2.5803	3.1149	3.0640	2.5168		1.7513	2.4974	3.0729	2.5207
H13	4.1771	2.7679	2.1547	1.0972	2.1551	4.7798	4.9019	3.1149	2.5803	2.5168	3.0640	1.7513		2.4974	2.5207	3.0729
H14	6.0066	4.7112	3.4933	2.1768	1.0929	6.2912	6.9117	4.9068	4.9068	3.7810	3.7810	2.4974	2.4974		1.7660	1.7660
H15	5.2451	4.2229	2.8066	2.1730	1.0941	5.2779	6.2568	4.7839	4.4519	2.5944	3.1315	3.0729	2.5207	1.7660		1.7639
H16	5.2451	4.2229	2.8066	2.1730	1.0941	5.2779	6.2568	4.4519	4.7839	3.1315	2.5944	2.5207	3.0729	1.7660	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.346	C1	C2	H8	107.157
C1	C2	H9	107.157	C2	C1	O6	124.708
C2	C1	H7	114.843	C2	C3	C4	113.049
C2	C3	H10	109.024	C2	C3	H11	109.024
C3	C2	H8	111.573	C3	C2	H9	111.573
C3	C4	C5	112.829	C3	C4	H12	109.396
C3	C4	H13	109.396	C4	C3	H10	109.984
C4	C3	H11	109.984	C4	C5	H14	111.518
C4	C5	H15	111.144	C4	C5	H16	111.144
C5	C4	H12	109.546	C5	C4	H13	109.546
O6	C1	H7	120.449	H8	C2	H9	104.425
H10	C3	H11	105.491	H12	C4	H13	105.891
H14	C5	H15	107.701	H14	C5	H16	107.701
H15	C5	H16	107.442

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: mPW1PW91/6-31G**

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

Number	Element	Mulliken
1	C	0.284
2	C	-0.341
3	C	-0.227
4	C	-0.248
5	C	-0.397
6	O	-0.400
7	H	0.092
8	H	0.153
9	H	0.153
10	H	0.143
11	H	0.143
12	H	0.124
13	H	0.124
14	H	0.131
15	H	0.133
16	H	0.133

	x	y	z	Total
	-2.589	-0.098	0.000	2.590
CHELPG
AIM
ESP

	x	y	z
x	8.562	-0.450	0.000
y	-0.450	9.509	0.000
z	0.000	0.000	6.698

<r²>	250.245
(<r²>)^1/2	15.819

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)