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	-271.797847
Energy at 298.15K	-271.808580
Nuclear repulsion energy	229.869404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	2993	40.91
2	A'	3045	2936	33.79
3	A'	3032	2924	26.75
4	A'	3015	2907	36.81
5	A'	3001	2894	22.71
6	A'	2891	2788	149.12
7	A'	1807	1742	180.47
8	A'	1514	1459	8.92
9	A'	1500	1446	0.59
10	A'	1493	1439	1.03
11	A'	1453	1401	17.74
12	A'	1419	1369	11.75
13	A'	1419	1368	1.77
14	A'	1408	1358	4.80
15	A'	1371	1322	14.75
16	A'	1284	1238	3.71
17	A'	1133	1093	10.45
18	A'	1069	1030	0.82
19	A'	1036	999	2.86
20	A'	917	884	0.56
21	A'	891	859	13.89
22	A'	687	663	12.35
23	A'	394	380	2.23
24	A'	290	279	4.09
25	A'	137	132	5.53
26	A"	3100	2989	70.50
27	A"	3085	2974	17.17
28	A"	3042	2933	10.55
29	A"	3026	2917	9.35
30	A"	1503	1449	8.71
31	A"	1331	1283	0.26
32	A"	1310	1263	0.12
33	A"	1237	1193	0.09
34	A"	1158	1116	0.25
35	A"	979	944	0.75
36	A"	859	828	0.10
37	A"	748	721	1.58
38	A"	669	645	3.01
39	A"	236	228	0.00
40	A"	175	168	1.42
41	A"	111	107	1.09
42	A"	72	69	2.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.852	-2.062	0.000
C2	-0.337	-1.132	0.000
C3	0.000	0.360	0.000
C4	-1.247	1.254	0.000
C5	-0.911	2.750	0.000
O6	2.015	-1.711	0.000
H7	0.598	-3.146	0.000
H8	-0.953	-1.405	0.872
H9	-0.953	-1.405	-0.872
H10	0.621	0.588	-0.875
H11	0.621	0.588	0.875
H12	-1.864	1.019	0.878
H13	-1.864	1.019	-0.878
H14	-1.818	3.363	0.000
H15	-0.323	3.023	-0.884
H16	-0.323	3.023	0.884

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5098	2.5673	3.9246	5.1247	1.2141	1.1135	2.1100	2.1100	2.7999	2.7999	4.2004	4.2004	6.0468	5.2937	5.2937
C2	1.5098		1.5292	2.5535	3.9239	2.4219	2.2207	1.1020	1.1020	2.1543	2.1543	2.7803	2.7803	4.7328	4.2482	4.2482
C3	2.5673	1.5292		1.5345	2.5578	2.8892	3.5565	2.1870	2.1870	1.0970	1.0970	2.1638	2.1638	3.5109	2.8250	2.8250
C4	3.9246	2.5535	1.5345		1.5331	4.4080	4.7713	2.8135	2.8135	2.1679	2.1679	1.0991	1.0991	2.1851	2.1828	2.1828
C5	5.1247	3.9239	2.5578	1.5331		5.3347	6.0860	4.2454	4.2454	2.7906	2.7906	2.1626	2.1626	1.0953	1.0963	1.0963
O6	1.2141	2.4219	2.8892	4.4080	5.3347		2.0163	3.1085	3.1085	2.8269	2.8269	4.8240	4.8240	6.3593	5.3538	5.3538
H7	1.1135	2.2207	3.5565	4.7713	6.0860	2.0163		2.4897	2.4897	3.8350	3.8350	4.9175	4.9175	6.9433	6.3001	6.3001
H8	2.1100	1.1020	2.1870	2.8135	4.2454	3.1085	2.4897		1.7434	3.0824	2.5399	2.5893	3.1252	4.9236	4.8051	4.4727
H9	2.1100	1.1020	2.1870	2.8135	4.2454	3.1085	2.4897	1.7434		2.5399	3.0824	3.1252	2.5893	4.9236	4.4727	4.8051
H10	2.7999	2.1543	1.0970	2.1679	2.7906	2.8269	3.8350	3.0824	2.5399		1.7494	3.0722	2.5229	3.7974	2.6124	3.1494
H11	2.7999	2.1543	1.0970	2.1679	2.7906	2.8269	3.8350	2.5399	3.0824	1.7494		2.5229	3.0722	3.7974	3.1494	2.6124
H12	4.2004	2.7803	2.1638	1.0991	2.1626	4.8240	4.9175	2.5893	3.1252	3.0722	2.5229		1.7567	2.5038	3.0820	2.5282
H13	4.2004	2.7803	2.1638	1.0991	2.1626	4.8240	4.9175	3.1252	2.5893	2.5229	3.0722	1.7567		2.5038	2.5282	3.0820
H14	6.0468	4.7328	3.5109	2.1851	1.0953	6.3593	6.9433	4.9236	4.9236	3.7974	3.7974	2.5038	2.5038		1.7698	1.7698
H15	5.2937	4.2482	2.8250	2.1828	1.0963	5.3538	6.3001	4.8051	4.4727	2.6124	3.1494	3.0820	2.5282	1.7698		1.7686
H16	5.2937	4.2482	2.8250	2.1828	1.0963	5.3538	6.3001	4.4727	4.8051	3.1494	2.6124	2.5282	3.0820	1.7698	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.298	C1	C2	H8	106.738
C1	C2	H9	106.738	C2	C1	O6	125.180
C2	C1	H7	114.833	C2	C3	C4	112.916
C2	C3	H10	109.123	C2	C3	H11	109.123
C3	C2	H8	111.405	C3	C2	H9	111.405
C3	C4	C5	112.984	C3	C4	H12	109.378
C3	C4	H13	109.378	C4	C3	H10	109.829
C4	C3	H11	109.829	C4	C5	H14	111.386
C4	C5	H15	111.148	C4	C5	H16	111.148
C5	C4	H12	109.386	C5	C4	H13	109.386
O6	C1	H7	119.986	H8	C2	H9	104.560
H10	C3	H11	105.767	H12	C4	H13	106.096
H14	C5	H15	107.718	H14	C5	H16	107.718
H15	C5	H16	107.542

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B3LYP/6-31+G**

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	0.044
2	C	-0.090
3	C	-0.301
4	C	-0.111
5	C	-0.625
6	O	-0.370
7	H	0.107
8	H	0.163
9	H	0.163
10	H	0.155
11	H	0.155
12	H	0.136
13	H	0.136
14	H	0.145
15	H	0.148
16	H	0.148

	x	y	z	Total
	-2.873	-0.075	0.000	2.874
CHELPG
AIM
ESP

	x	y	z
x	9.890	-0.451	0.000
y	-0.451	10.655	0.000
z	0.000	0.000	7.471

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)