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	-271.640984
Energy at 298.15K	-271.651616
Nuclear repulsion energy	228.097188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3016	3021	39.82
2	A'	2953	2958	40.11
3	A'	2945	2950	20.42
4	A'	2925	2929	34.33
5	A'	2909	2914	20.86
6	A'	2726	2731	204.64
7	A'	1739	1742	138.38
8	A'	1444	1447	3.57
9	A'	1428	1431	0.10
10	A'	1419	1421	1.21
11	A'	1385	1387	11.21
12	A'	1361	1363	3.01
13	A'	1357	1359	5.25
14	A'	1346	1348	5.75
15	A'	1313	1316	21.96
16	A'	1234	1236	1.77
17	A'	1095	1097	8.88
18	A'	1038	1039	1.20
19	A'	1004	1005	3.77
20	A'	891	892	0.90
21	A'	860	862	16.59
22	A'	668	669	10.46
23	A'	384	384	2.02
24	A'	283	283	3.68
25	A'	134	134	4.27
26	A"	3010	3015	63.40
27	A"	2988	2992	28.38
28	A"	2948	2953	9.67
29	A"	2927	2932	10.84
30	A"	1429	1432	4.93
31	A"	1283	1285	0.23
32	A"	1263	1265	0.01
33	A"	1189	1191	0.01
34	A"	1111	1113	0.10
35	A"	945	947	1.01
36	A"	830	832	0.02
37	A"	732	733	2.31
38	A"	651	652	2.24
39	A"	241	241	0.00
40	A"	189	189	0.37
41	A"	112	112	0.70
42	A"	66	66	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.823	-2.090	0.000
C2	-0.365	-1.138	0.000
C3	0.000	0.356	0.000
C4	-1.231	1.287	0.000
C5	-0.858	2.783	0.000
O6	1.996	-1.746	0.000
H7	0.538	-3.188	0.000
H8	-0.996	-1.409	0.880
H9	-0.996	-1.409	-0.880
H10	0.638	0.573	-0.884
H11	0.638	0.573	0.884
H12	-1.864	1.062	0.888
H13	-1.864	1.062	-0.888
H14	-1.761	3.427	0.000
H15	-0.256	3.048	-0.895
H16	-0.256	3.048	0.895

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5225	2.5816	3.9532	5.1550	1.2218	1.1345	2.1334	2.1334	2.8120	2.8120	4.2362	4.2362	6.0928	5.3256	5.3256
C2	1.5225		1.5385	2.5753	3.9519	2.4374	2.2402	1.1166	1.1166	2.1710	2.1710	2.8065	2.8065	4.7742	4.2817	4.2817
C3	2.5816	1.5385		1.5434	2.5736	2.8989	3.5855	2.2097	2.2097	1.1113	1.1113	2.1819	2.1819	3.5399	2.8474	2.8474
C4	3.9532	2.5753	1.5434		1.5417	4.4287	4.8125	2.8452	2.8452	2.1876	2.1876	1.1134	1.1134	2.2049	2.2028	2.2028
C5	5.1550	3.9519	2.5736	1.5417		5.3531	6.1323	4.2849	4.2849	2.8114	2.8114	2.1823	2.1823	1.1092	1.1106	1.1106
O6	1.2218	2.4374	2.8989	4.4287	5.3531		2.0505	3.1372	3.1372	2.8289	2.8289	4.8548	4.8548	6.3935	5.3711	5.3711
H7	1.1345	2.2402	3.5855	4.8125	6.1323	2.0505		2.5095	2.5095	3.8648	3.8648	4.9621	4.9621	7.0038	6.3496	6.3496
H8	2.1334	1.1166	2.2097	2.8452	4.2849	3.1372	2.5095		1.7602	3.1157	2.5680	2.6181	3.1594	4.9743	4.8533	4.5172
H9	2.1334	1.1166	2.2097	2.8452	4.2849	3.1372	2.5095	1.7602		2.5680	3.1157	3.1594	2.6181	4.9743	4.5172	4.8533
H10	2.8120	2.1710	1.1113	2.1876	2.8114	2.8289	3.8648	3.1157	2.5680		1.7685	3.1046	2.5488	3.8320	2.6313	3.1762
H11	2.8120	2.1710	1.1113	2.1876	2.8114	2.8289	3.8648	2.5680	3.1157	1.7685		2.5488	3.1046	3.8320	3.1762	2.6313
H12	4.2362	2.8065	2.1819	1.1134	2.1823	4.8548	4.9621	2.6181	3.1594	3.1046	2.5488		1.7767	2.5290	3.1158	2.5553
H13	4.2362	2.8065	2.1819	1.1134	2.1823	4.8548	4.9621	3.1594	2.6181	2.5488	3.1046	1.7767		2.5290	2.5553	3.1158
H14	6.0928	4.7742	3.5399	2.2049	1.1092	6.3935	7.0038	4.9743	4.9743	3.8320	3.8320	2.5290	2.5290		1.7916	1.7916
H15	5.3256	4.2817	2.8474	2.2028	1.1106	5.3711	6.3496	4.8533	4.5172	2.6313	3.1762	3.1158	2.5553	1.7916		1.7893
H16	5.3256	4.2817	2.8474	2.2028	1.1106	5.3711	6.3496	4.5172	4.8533	3.1762	2.6313	2.5553	3.1158	1.7916	1.7893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.994	C1	C2	H8	106.867
C1	C2	H9	106.867	C2	C1	O6	124.932
C2	C1	H7	114.147	C2	C3	C4	113.360
C2	C3	H10	108.961	C2	C3	H11	108.961
C3	C2	H8	111.673	C3	C2	H9	111.673
C3	C4	C5	113.063	C3	C4	H12	109.346
C3	C4	H13	109.346	C4	C3	H10	109.908
C4	C3	H11	109.908	C4	C5	H14	111.518
C4	C5	H15	111.263	C4	C5	H16	111.263
C5	C4	H12	109.493	C5	C4	H13	109.493
O6	C1	H7	120.921	H8	C2	H9	104.036
H10	C3	H11	105.432	H12	C4	H13	105.845
H14	C5	H15	107.631	H14	C5	H16	107.631
H15	C5	H16	107.329

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: BLYP/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	0.133
2	C	-0.015
3	C	0.032
4	C	-0.008
5	C	0.025
6	O	-0.161
7	H	-0.038
8	H	0.018
9	H	0.018
10	H	0.001
11	H	0.001
12	H	-0.010
13	H	-0.010
14	H	-0.000
15	H	0.008
16	H	0.008

	x	y	z	Total
	-2.313	0.047	0.000	2.314
CHELPG
AIM
ESP

	x	y	z
x	9.289	-0.547	0.000
y	-0.547	10.784	0.000
z	0.000	0.000	7.218

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)