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	-271.487780
Energy at 298.15K	-271.498550
HF Energy	-271.188461
Nuclear repulsion energy	239.134143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3033	16.90
2	A	3154	3023	21.35
3	A	3147	3017	30.63
4	A	3138	3008	32.21
5	A	3084	2956	22.70
6	A	3073	2946	14.30
7	A	3060	2933	21.66
8	A	3042	2916	31.74
9	A	3006	2881	18.99
10	A	2888	2768	130.64
11	A	1801	1726	148.01
12	A	1498	1436	3.12
13	A	1492	1430	7.97
14	A	1486	1425	4.83
15	A	1482	1420	7.70
16	A	1473	1412	1.30
17	A	1426	1367	6.84
18	A	1414	1355	1.56
19	A	1402	1344	4.01
20	A	1376	1319	5.00
21	A	1364	1307	1.26
22	A	1309	1255	1.46
23	A	1274	1221	0.32
24	A	1197	1148	2.02
25	A	1175	1126	3.81
26	A	1124	1078	1.95
27	A	1057	1013	0.26
28	A	1023	980	11.30
29	A	978	938	5.34
30	A	942	903	5.86
31	A	917	879	14.20
32	A	800	767	6.56
33	A	786	753	2.21
34	A	659	631	7.25
35	A	408	391	0.97
36	A	392	376	0.43
37	A	293	281	5.07
38	A	267	256	0.32
39	A	234	225	2.12
40	A	199	191	0.50
41	A	95	91	2.32
42	A	78	75	2.67

Atom	x (Å)	y (Å)	z (Å)
C1	-1.372	-0.707	0.204
C2	-0.084	0.074	0.390
C3	1.065	-0.677	-0.313
C4	2.457	-0.139	0.023
C5	-0.244	1.526	-0.052
O6	-2.407	-0.252	-0.235
H7	-1.303	-1.785	0.508
H8	0.121	0.034	1.479
H9	1.016	-1.744	-0.033
H10	0.901	-0.636	-1.404
H11	3.237	-0.740	-0.467
H12	2.584	0.902	-0.310
H13	2.641	-0.170	1.109
H14	-0.419	1.582	-1.138
H15	-1.110	1.990	0.441
H16	0.650	2.119	0.187

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5175	2.4913	3.8746	2.5149	1.2128	1.1217	2.0984	2.6141	2.7846	4.6577	4.3010	4.1480	2.8193	2.7198	3.4746
C2	1.5175		1.5423	2.5760	1.5263	2.4272	2.2262	1.1094	2.1669	2.1656	3.5253	2.8794	2.8285	2.1722	2.1737	2.1818
C3	2.4913	1.5423		1.5291	2.5765	3.4988	2.7408	2.1465	1.1042	1.1044	2.1783	2.1908	2.1815	2.8262	3.5231	2.8706
C4	3.8746	2.5760	1.5291		3.1739	4.8715	4.1333	2.7581	2.1578	2.1686	1.1003	1.1000	1.1019	3.5462	4.1746	2.8965
C5	2.5149	1.5263	2.5765	3.1739		2.8057	3.5211	2.1693	3.5051	2.7950	4.1749	2.9075	3.5421	1.1009	1.0987	1.0989
O6	1.2128	2.4272	3.4988	4.8715	2.8057		2.0293	3.0674	3.7394	3.5288	5.6697	5.1226	5.2237	2.8515	2.6764	3.8911
H7	1.1217	2.2262	2.7408	4.1333	3.5211	2.0293		2.5055	2.3823	3.1362	4.7604	4.7956	4.3040	3.8506	3.7798	4.3767
H8	2.0984	1.1094	2.1465	2.7581	2.1693	3.0674	2.5055		2.4998	3.0607	3.7549	3.1653	2.5549	3.0881	2.5337	2.5093
H9	2.6141	2.1669	1.1042	2.1578	3.5051	3.7394	2.3823	2.4998		1.7668	2.4760	3.0882	2.5341	3.7873	4.3229	3.8867
H10	2.7846	2.1656	1.1044	2.1686	2.7950	3.5288	3.1362	3.0607	1.7668		2.5193	2.5287	3.0914	2.5942	3.7865	3.1908
H11	4.6577	3.5253	2.1783	1.1003	4.1749	5.6697	4.7604	3.7549	2.4760	2.5193		1.7744	1.7791	4.3826	5.2130	3.9112
H12	4.3010	2.8794	2.1908	1.1000	2.9075	5.1226	4.7956	3.1653	3.0882	2.5287	1.7744		1.7785	3.1879	3.9230	2.3383
H13	4.1480	2.8285	2.1815	1.1019	3.5421	5.2237	4.3040	2.5549	2.5341	3.0914	1.7791	1.7785		4.1802	4.3791	3.1703
H14	2.8193	2.1722	2.8262	3.5462	1.1009	2.8515	3.8506	3.0881	3.7873	2.5942	4.3826	3.1879	4.1802		1.7707	1.7845
H15	2.7198	2.1737	3.5231	4.1746	1.0987	2.6764	3.7798	2.5337	4.3229	3.7865	5.2130	3.9230	4.3791	1.7707		1.7826
H16	3.4746	2.1818	2.8706	2.8965	1.0989	3.8911	4.3767	2.5093	3.8867	3.1908	3.9112	2.3383	3.1703	1.7845	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.019	C1	C2	C5	111.427
C1	C2	H8	104.963	C2	C1	O6	125.113
C2	C1	H7	114.188	C2	C3	C4	114.006
C2	C3	H9	108.799	C2	C3	H10	108.690
C2	C5	H14	110.500	C2	C5	H15	110.745
C2	C5	H16	111.386	C3	C2	C5	114.204
C3	C2	H8	106.961	C3	C4	H11	110.820
C3	C4	H12	111.840	C3	C4	H13	110.976
C4	C3	H9	108.986	C4	C3	H10	109.813
C5	C2	H8	109.769	O6	C1	H7	120.699
H9	C3	H10	106.256	H11	C4	H12	107.501
H11	C4	H13	107.772	H12	C4	H13	107.752
H14	C5	H15	107.224	H14	C5	H16	108.432
H15	C5	H16	108.419

All results from a given calculation for C₅H₁₀O (2-methylbutyraldehyde)

using model chemistry: B2PLYP=FULL/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

All results from a given calculation for C5H10O (2-methylbutyraldehyde)

using model chemistry: B2PLYP=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀O (2-methylbutyraldehyde)