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	-271.705251
Energy at 298.15K	-271.715861
HF Energy	-271.705251
Nuclear repulsion energy	230.242842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3045	3002	44.19
2	A'	2988	2947	39.96
3	A'	2974	2933	28.34
4	A'	2958	2916	30.77
5	A'	2942	2900	24.52
6	A'	2772	2733	198.54
7	A'	1757	1732	154.01
8	A'	1482	1461	6.75
9	A'	1467	1446	0.39
10	A'	1458	1437	0.84
11	A'	1415	1395	15.81
12	A'	1386	1367	9.99
13	A'	1385	1365	1.05
14	A'	1370	1350	4.03
15	A'	1338	1320	17.41
16	A'	1259	1242	4.72
17	A'	1112	1096	10.07
18	A'	1048	1033	0.86
19	A'	1015	1000	3.40
20	A'	899	887	0.42
21	A'	866	854	17.79
22	A'	678	669	11.18
23	A'	389	384	2.25
24	A'	286	282	3.61
25	A'	133	131	4.78
26	A"	3041	2998	78.12
27	A"	3025	2982	16.85
28	A"	2982	2941	8.30
29	A"	2962	2920	10.41
30	A"	1470	1449	6.27
31	A"	1310	1292	0.21
32	A"	1287	1269	0.08
33	A"	1213	1196	0.03
34	A"	1131	1115	0.23
35	A"	961	947	0.59
36	A"	840	828	0.05
37	A"	732	721	2.26
38	A"	647	638	2.93
39	A"	225	222	0.00
40	A"	171	169	0.85
41	A"	102	101	0.79
42	A"	56	55	1.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.848	-2.058	0.000
C2	-0.338	-1.126	0.000
C3	0.000	0.361	0.000
C4	-1.244	1.253	0.000
C5	-0.903	2.745	0.000
O6	2.009	-1.714	0.000
H7	0.579	-3.144	0.000
H8	-0.958	-1.399	0.870
H9	-0.958	-1.399	-0.870
H10	0.622	0.588	-0.874
H11	0.622	0.588	0.874
H12	-1.861	1.017	0.878
H13	-1.861	1.017	-0.878
H14	-1.807	3.363	0.000
H15	-0.313	3.013	-0.884
H16	-0.313	3.013	0.884

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5088	2.5640	3.9174	5.1130	1.2104	1.1188	2.1104	2.1104	2.7966	2.7966	4.1912	4.1912	6.0372	5.2776	5.2776
C2	1.5088		1.5254	2.5463	3.9125	2.4191	2.2166	1.1021	1.1021	2.1507	2.1507	2.7715	2.7715	4.7239	4.2329	4.2329
C3	2.5640	1.5254		1.5309	2.5494	2.8878	3.5529	2.1841	2.1841	1.0963	1.0963	2.1593	2.1593	3.5041	2.8130	2.8130
C4	3.9174	2.5463	1.5309		1.5301	4.4025	4.7606	2.8056	2.8056	2.1650	2.1650	1.0986	1.0986	2.1838	2.1780	2.1780
C5	5.1130	3.9125	2.5494	1.5301		5.3254	6.0731	4.2343	4.2343	2.7823	2.7823	2.1621	2.1621	1.0949	1.0959	1.0959
O6	1.2104	2.4191	2.8878	4.4025	5.3254		2.0226	3.1073	3.1073	2.8259	2.8259	4.8163	4.8163	6.3510	5.3400	5.3400
H7	1.1188	2.2166	3.5529	4.7606	6.0731	2.0226		2.4831	2.4831	3.8339	3.8339	4.9027	4.9027	6.9313	6.2843	6.2843
H8	2.1104	1.1021	2.1841	2.8056	4.2343	3.1073	2.4831		1.7394	3.0795	2.5384	2.5785	3.1148	4.9147	4.7910	4.4586
H9	2.1104	1.1021	2.1841	2.8056	4.2343	3.1073	2.4831	1.7394		2.5384	3.0795	3.1148	2.5785	4.9147	4.4586	4.7910
H10	2.7966	2.1507	1.0963	2.1650	2.7823	2.8259	3.8339	3.0795	2.5384		1.7476	3.0683	2.5193	3.7899	2.5990	3.1375
H11	2.7966	2.1507	1.0963	2.1650	2.7823	2.8259	3.8339	2.5384	3.0795	1.7476		2.5193	3.0683	3.7899	3.1375	2.5990
H12	4.1912	2.7715	2.1593	1.0986	2.1621	4.8163	4.9027	2.5785	3.1148	3.0683	2.5193		1.7554	2.5061	3.0795	2.5259
H13	4.1912	2.7715	2.1593	1.0986	2.1621	4.8163	4.9027	3.1148	2.5785	2.5193	3.0683	1.7554		2.5061	2.5259	3.0795
H14	6.0372	4.7239	3.5041	2.1838	1.0949	6.3510	6.9313	4.9147	4.9147	3.7899	3.7899	2.5061	2.5061		1.7704	1.7704
H15	5.2776	4.2329	2.8130	2.1780	1.0959	5.3400	6.2843	4.7910	4.4586	2.5990	3.1375	3.0795	2.5259	1.7704		1.7676
H16	5.2776	4.2329	2.8130	2.1780	1.0959	5.3400	6.2843	4.4586	4.7910	3.1375	2.5990	2.5259	3.0795	1.7704	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.159	C1	C2	H8	106.943
C1	C2	H9	106.943	C2	C1	O6	125.039
C2	C1	H7	114.768	C2	C3	C4	112.992
C2	C3	H10	109.117	C2	C3	H11	109.117
C3	C2	H8	111.297	C3	C2	H9	111.297
C3	C4	C5	112.852	C3	C4	H12	109.304
C3	C4	H13	109.304	C4	C3	H10	109.825
C4	C3	H11	109.825	C4	C5	H14	111.611
C4	C5	H15	110.945	C4	C5	H16	110.945
C5	C4	H12	109.544	C5	C4	H13	109.544
O6	C1	H7	120.193	H8	C2	H9	104.534
H10	C3	H11	105.703	H12	C4	H13	106.064
H14	C5	H15	107.815	H14	C5	H16	107.815
H15	C5	H16	107.537

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B97D3/cc-pVTZ

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	0.111
2	C	-0.129
3	C	-0.094
4	C	-0.115
5	C	-0.265
6	O	-0.241
7	H	0.039
8	H	0.083
9	H	0.083
10	H	0.076
11	H	0.076
12	H	0.066
13	H	0.066
14	H	0.083
15	H	0.080
16	H	0.080

	x	y	z	Total
	-2.579	0.027	0.000	2.579
CHELPG
AIM
ESP

	x	y	z
x	9.950	-0.633	0.000
y	-0.633	11.438	0.000
z	0.000	0.000	7.761

<r²>	253.928
(<r²>)^1/2	15.935

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)