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	-271.731471
Energy at 298.15K	-271.742221
Nuclear repulsion energy	231.031568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	2991	43.68
2	A'	3048	2935	37.63
3	A'	3034	2920	25.98
4	A'	3019	2906	35.56
5	A'	3008	2896	20.24
6	A'	2871	2764	179.89
7	A'	1835	1766	161.43
8	A'	1519	1463	11.32
9	A'	1504	1448	1.82
10	A'	1495	1439	0.94
11	A'	1458	1404	17.61
12	A'	1424	1371	14.28
13	A'	1421	1368	2.97
14	A'	1414	1361	6.13
15	A'	1374	1323	14.60
16	A'	1285	1237	7.27
17	A'	1142	1100	11.87
18	A'	1083	1043	0.43
19	A'	1050	1011	1.45
20	A'	926	891	0.52
21	A'	898	865	14.16
22	A'	697	671	13.25
23	A'	395	381	1.92
24	A'	290	279	4.21
25	A'	136	131	5.18
26	A"	3104	2988	78.60
27	A"	3087	2972	18.17
28	A"	3045	2932	7.63
29	A"	3031	2918	10.65
30	A"	1511	1454	9.95
31	A"	1343	1293	0.19
32	A"	1322	1272	0.10
33	A"	1242	1195	0.01
34	A"	1160	1117	0.16
35	A"	984	947	0.91
36	A"	858	826	0.17
37	A"	743	715	2.38
38	A"	665	640	4.40
39	A"	236	227	0.00
40	A"	185	178	1.22
41	A"	111	107	1.03
42	A"	65	63	1.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.833	-2.056	0.000
C2	-0.351	-1.127	0.000
C3	0.000	0.353	0.000
C4	-1.229	1.258	0.000
C5	-0.874	2.741	0.000
O6	1.985	-1.709	0.000
H7	0.576	-3.141	0.000
H8	-0.972	-1.395	0.869
H9	-0.972	-1.395	-0.869
H10	0.627	0.573	-0.872
H11	0.627	0.573	0.872
H12	-1.851	1.031	0.876
H13	-1.851	1.031	-0.876
H14	-1.770	3.369	0.000
H15	-0.284	3.009	-0.882
H16	-0.284	3.009	0.882

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5048	2.5488	3.9033	5.0917	1.2033	1.1150	2.1090	2.1090	2.7775	2.7775	4.1830	4.1830	6.0169	5.2612	5.2612
C2	1.5048		1.5210	2.5419	3.9033	2.4075	2.2169	1.1007	1.1007	2.1462	2.1462	2.7700	2.7700	4.7144	4.2298	4.2298
C3	2.5488	1.5210		1.5265	2.5432	2.8623	3.5409	2.1802	2.1802	1.0959	1.0959	2.1569	2.1569	3.4969	2.8133	2.8133
C4	3.9033	2.5419	1.5265		1.5245	4.3745	4.7551	2.8037	2.8037	2.1616	2.1616	1.0979	1.0979	2.1786	2.1764	2.1764
C5	5.0917	3.9033	2.5432	1.5245		5.2897	6.0581	4.2273	4.2273	2.7771	2.7771	2.1554	2.1554	1.0938	1.0948	1.0948
O6	1.2033	2.4075	2.8623	4.3745	5.2897		2.0089	3.0977	3.0977	2.7954	2.7954	4.7947	4.7947	6.3156	5.3093	5.3093
H7	1.1150	2.2169	3.5409	4.7551	6.0581	2.0089		2.4896	2.4896	3.8153	3.8153	4.9050	4.9050	6.9195	6.2722	6.2722
H8	2.1090	1.1007	2.1802	2.8037	4.2273	3.0977	2.4896		1.7373	3.0752	2.5354	2.5802	3.1144	4.9076	4.7890	4.4575
H9	2.1090	1.1007	2.1802	2.8037	4.2273	3.0977	2.4896	1.7373		2.5354	3.0752	3.1144	2.5802	4.9076	4.4575	4.7890
H10	2.7775	2.1462	1.0959	2.1616	2.7771	2.7954	3.8153	3.0752	2.5354		1.7430	3.0661	2.5196	3.7841	2.6006	3.1366
H11	2.7775	2.1462	1.0959	2.1616	2.7771	2.7954	3.8153	2.5354	3.0752	1.7430		2.5196	3.0661	3.7841	3.1366	2.6006
H12	4.1830	2.7700	2.1569	1.0979	2.1554	4.7947	4.9050	2.5802	3.1144	3.0661	2.5196		1.7512	2.4978	3.0756	2.5239
H13	4.1830	2.7700	2.1569	1.0979	2.1554	4.7947	4.9050	3.1144	2.5802	2.5196	3.0661	1.7512		2.4978	2.5239	3.0756
H14	6.0169	4.7144	3.4969	2.1786	1.0938	6.3156	6.9195	4.9076	4.9076	3.7841	3.7841	2.4978	2.4978		1.7653	1.7653
H15	5.2612	4.2298	2.8133	2.1764	1.0948	5.3093	6.2722	4.7890	4.4575	2.6006	3.1366	3.0756	2.5239	1.7653		1.7641
H16	5.2612	4.2298	2.8133	2.1764	1.0948	5.3093	6.2722	4.4575	4.7890	3.1366	2.6006	2.5239	3.0756	1.7653	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.781	C1	C2	H8	107.062
C1	C2	H9	107.062	C2	C1	O6	125.131
C2	C1	H7	114.793	C2	C3	C4	113.045
C2	C3	H10	109.123	C2	C3	H11	109.123
C3	C2	H8	111.524	C3	C2	H9	111.524
C3	C4	C5	112.933	C3	C4	H12	109.459
C3	C4	H13	109.459	C4	C3	H10	109.949
C4	C3	H11	109.949	C4	C5	H14	111.565
C4	C5	H15	111.325	C4	C5	H16	111.325
C5	C4	H12	109.476	C5	C4	H13	109.476
O6	C1	H7	120.076	H8	C2	H9	104.218
H10	C3	H11	105.360	H12	C4	H13	105.789
H14	C5	H15	107.528	H14	C5	H16	107.528
H15	C5	H16	107.353

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B3PW91/6-311G*

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	0.134
2	C	-0.529
3	C	-0.430
4	C	-0.430
5	C	-0.649
6	O	-0.287
7	H	0.163
8	H	0.240
9	H	0.240
10	H	0.230
11	H	0.230
12	H	0.213
13	H	0.213
14	H	0.222
15	H	0.220
16	H	0.220

	x	y	z	Total
	-2.600	-0.109	0.000	2.602
CHELPG
AIM
ESP

	x	y	z
x	9.040	-0.404	0.000
y	-0.404	10.091	0.000
z	0.000	0.000	7.043

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)