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	-271.643563
Energy at 298.15K	-271.654275
Nuclear repulsion energy	231.438695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3018	30.52
2	A'	3061	2942	30.38
3	A'	3052	2933	22.13
4	A'	3035	2917	33.59
5	A'	3028	2911	17.66
6	A'	2884	2773	164.08
7	A'	1850	1778	156.02
8	A'	1478	1421	6.43
9	A'	1463	1406	0.39
10	A'	1455	1398	1.27
11	A'	1426	1370	9.19
12	A'	1401	1347	11.78
13	A'	1396	1341	7.56
14	A'	1388	1334	7.47
15	A'	1350	1297	17.06
16	A'	1252	1203	1.52
17	A'	1139	1095	8.66
18	A'	1093	1051	0.54
19	A'	1055	1014	1.18
20	A'	929	893	3.95
21	A'	902	867	10.96
22	A'	692	665	14.11
23	A'	389	374	1.38
24	A'	280	269	4.59
25	A'	129	124	4.80
26	A"	3133	3012	44.43
27	A"	3107	2986	29.31
28	A"	3070	2951	5.52
29	A"	3059	2941	9.04
30	A"	1463	1406	6.96
31	A"	1307	1256	0.22
32	A"	1289	1239	0.03
33	A"	1216	1169	0.00
34	A"	1144	1100	0.08
35	A"	965	928	1.12
36	A"	844	811	0.13
37	A"	739	711	2.54
38	A"	664	638	3.22
39	A"	240	231	0.00
40	A"	196	189	0.78
41	A"	110	105	1.15
42	A"	56	53	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.794	-2.064	0.000
C2	-0.379	-1.127	0.000
C3	0.000	0.342	0.000
C4	-1.202	1.275	0.000
C5	-0.812	2.744	0.000
O6	1.947	-1.710	0.000
H7	0.530	-3.152	0.000
H8	-1.005	-1.389	0.873
H9	-1.005	-1.389	-0.873
H10	0.637	0.545	-0.875
H11	0.637	0.545	0.875
H12	-1.832	1.059	0.880
H13	-1.832	1.059	-0.880
H14	-1.695	3.398	0.000
H15	-0.210	2.996	-0.886
H16	-0.210	2.996	0.886

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5012	2.5329	3.8896	5.0687	1.2060	1.1204	2.1101	2.1101	2.7562	2.7562	4.1735	4.1735	6.0018	5.2335	5.2335
C2	1.5012		1.5167	2.5388	3.8951	2.3983	2.2201	1.1055	1.1055	2.1435	2.1435	2.7680	2.7680	4.7123	4.2202	4.2202
C3	2.5329	1.5167		1.5217	2.5359	2.8287	3.5340	2.1834	2.1834	1.1014	1.1014	2.1548	2.1548	3.4947	2.8060	2.8060
C4	3.8896	2.5388	1.5217		1.5203	4.3391	4.7539	2.8102	2.8102	2.1632	2.1632	1.1031	1.1031	2.1796	2.1751	2.1751
C5	5.0687	3.8951	2.5359	1.5203		5.2395	6.0472	4.2288	4.2288	2.7747	2.7747	2.1573	2.1573	1.0987	1.1002	1.1002
O6	1.2060	2.3983	2.8287	4.3391	5.2395		2.0220	3.0950	3.0950	2.7514	2.7514	4.7667	4.7667	6.2735	5.2522	5.2522
H7	1.1204	2.2201	3.5340	4.7539	6.0472	2.0220		2.4952	2.4952	3.8014	3.8014	4.9077	4.9077	6.9178	6.2556	6.2556
H8	2.1101	1.1055	2.1834	2.8102	4.2288	3.0950	2.4952		1.7457	3.0810	2.5372	2.5840	3.1222	4.9147	4.7909	4.4563
H9	2.1101	1.1055	2.1834	2.8102	4.2288	3.0950	2.4952	1.7457		2.5372	3.0810	3.1222	2.5840	4.9147	4.4563	4.7909
H10	2.7562	2.1435	1.1014	2.1632	2.7747	2.7514	3.8014	3.0810	2.5372		1.7504	3.0719	2.5214	3.7867	2.5927	3.1344
H11	2.7562	2.1435	1.1014	2.1632	2.7747	2.7514	3.8014	2.5372	3.0810	1.7504		2.5214	3.0719	3.7867	3.1344	2.5927
H12	4.1735	2.7680	2.1548	1.1031	2.1573	4.7667	4.9077	2.5840	3.1222	3.0719	2.5214		1.7593	2.5027	3.0820	2.5260
H13	4.1735	2.7680	2.1548	1.1031	2.1573	4.7667	4.9077	3.1222	2.5840	2.5214	3.0719	1.7593		2.5027	2.5260	3.0820
H14	6.0018	4.7123	3.4947	2.1796	1.0987	6.2735	6.9178	4.9147	4.9147	3.7867	3.7867	2.5027	2.5027		1.7751	1.7751
H15	5.2335	4.2202	2.8060	2.1751	1.1002	5.2522	6.2556	4.7909	4.4563	2.5927	3.1344	3.0820	2.5260	1.7751		1.7724
H16	5.2335	4.2202	2.8060	2.1751	1.1002	5.2522	6.2556	4.4563	4.7909	3.1344	2.5927	2.5260	3.0820	1.7751	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.126	C1	C2	H8	107.117
C1	C2	H9	107.117	C2	C1	O6	124.363
C2	C1	H7	114.963	C2	C3	C4	113.346
C2	C3	H10	108.880	C2	C3	H11	108.880
C3	C2	H8	111.786	C3	C2	H9	111.786
C3	C4	C5	112.942	C3	C4	H12	109.321
C3	C4	H13	109.321	C4	C3	H10	110.082
C4	C3	H11	110.082	C4	C5	H14	111.640
C4	C5	H15	111.188	C4	C5	H16	111.188
C5	C4	H12	109.616	C5	C4	H13	109.616
O6	C1	H7	120.674	H8	C2	H9	104.288
H10	C3	H11	105.244	H12	C4	H13	105.775
H14	C5	H15	107.654	H14	C5	H16	107.654
H15	C5	H16	107.313

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B1B95/cc-pVDZ

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	0.159
2	C	-0.091
3	C	-0.046
4	C	-0.081
5	C	-0.031
6	O	-0.198
7	H	-0.007
8	H	0.049
9	H	0.049
10	H	0.033
11	H	0.033
12	H	0.021
13	H	0.021
14	H	0.026
15	H	0.032
16	H	0.032

	x	y	z	Total
	-2.441	-0.061	0.000	2.442
CHELPG
AIM
ESP

	x	y	z
x	8.865	-0.419	0.000
y	-0.419	10.130	0.000
z	0.000	0.000	6.970

<r²>	249.416
(<r²>)^1/2	15.793

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)