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	-270.999255
Energy at 298.15K	-271.010063
HF Energy	-270.038715
Nuclear repulsion energy	238.541015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3034	18.77
2	A	3152	3024	23.85
3	A	3146	3019	33.28
4	A	3137	3009	33.42
5	A	3085	2960	23.90
6	A	3070	2945	14.59
7	A	3057	2933	19.99
8	A	3042	2918	34.87
9	A	3019	2896	19.41
10	A	2918	2800	120.95
11	A	1822	1748	136.81
12	A	1507	1446	2.21
13	A	1501	1440	7.33
14	A	1495	1434	4.55
15	A	1492	1432	7.16
16	A	1483	1423	0.90
17	A	1439	1380	5.86
18	A	1424	1366	2.45
19	A	1414	1357	4.10
20	A	1389	1332	2.41
21	A	1376	1320	2.20
22	A	1315	1261	0.89
23	A	1284	1231	0.48
24	A	1204	1155	1.67
25	A	1185	1136	3.88
26	A	1130	1084	1.76
27	A	1064	1021	0.50
28	A	1028	986	9.03
29	A	978	938	3.58
30	A	945	907	6.22
31	A	924	887	9.16
32	A	804	772	6.41
33	A	785	753	1.74
34	A	659	632	8.25
35	A	408	391	0.74
36	A	392	376	0.47
37	A	301	289	4.59
38	A	262	251	0.33
39	A	239	230	2.64
40	A	208	199	0.44
41	A	96	92	2.60
42	A	78	75	2.87

Atom	x (Å)	y (Å)	z (Å)
C1	-1.382	-0.705	0.208
C2	-0.083	0.070	0.403
C3	1.063	-0.690	-0.302
C4	2.460	-0.135	0.009
C5	-0.235	1.526	-0.049
O6	-2.407	-0.242	-0.251
H7	-1.329	-1.782	0.523
H8	0.120	0.036	1.496
H9	1.024	-1.756	0.000
H10	0.886	-0.668	-1.396
H11	3.241	-0.754	-0.467
H12	2.580	0.898	-0.360
H13	2.647	-0.130	1.100
H14	-0.399	1.576	-1.141
H15	-1.106	1.997	0.438
H16	0.663	2.118	0.197

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5253	2.4976	3.8890	2.5220	1.2146	1.1237	2.1131	2.6335	2.7782	4.6726	4.3124	4.1663	2.8263	2.7252	3.4860
C2	1.5253		1.5452	2.5814	1.5320	2.4342	2.2358	1.1126	2.1729	2.1727	3.5337	2.8920	2.8247	2.1796	2.1812	2.1891
C3	2.4976	1.5452		1.5348	2.5807	3.4993	2.7557	2.1561	1.1085	1.1089	2.1855	2.1977	2.1876	2.8244	3.5310	2.8796
C4	3.8890	2.5814	1.5348		3.1661	4.8750	4.1631	2.7777	2.1655	2.1762	1.1047	1.1043	1.1064	3.5249	4.1763	2.8875
C5	2.5220	1.5320	2.5807	3.1661		2.8081	3.5314	2.1760	3.5154	2.8083	4.1782	2.9013	3.5169	1.1054	1.1031	1.1034
O6	1.2146	2.4342	3.4993	4.8750	2.8081		2.0331	3.0845	3.7585	3.5127	5.6757	5.1176	5.2325	2.8511	2.6789	3.8983
H7	1.1237	2.2358	2.7557	4.1631	3.5314	2.0331		2.5206	2.4100	3.1351	4.7878	4.8219	4.3439	3.8614	3.7864	4.3917
H8	2.1131	1.1126	2.1561	2.7777	2.1760	3.0845	2.5206		2.5029	3.0738	3.7710	3.2009	2.5633	3.0978	2.5430	2.5134
H9	2.6335	2.1729	1.1085	2.1655	3.5154	3.7585	2.4100	2.5029		1.7755	2.4778	3.0983	2.5465	3.7985	4.3366	3.8953
H10	2.7782	2.1727	1.1089	2.1762	2.8083	3.5127	3.1351	3.0738	1.7755		2.5333	2.5295	3.1013	2.5988	3.7989	3.2171
H11	4.6726	3.5337	2.1855	1.1047	4.1782	5.6757	4.7878	3.7710	2.4778	2.5333		1.7828	1.7877	4.3746	5.2232	3.9158
H12	4.3124	2.8920	2.1977	1.1043	2.9013	5.1176	4.8219	3.2009	3.0983	2.5295	1.7828		1.7873	3.1540	3.9285	2.3394
H13	4.1663	2.8247	2.1876	1.1064	3.5169	5.2325	4.3439	2.5633	2.5465	3.1013	1.7877	1.7873		4.1487	4.3642	3.1310
H14	2.8263	2.1796	2.8244	3.5249	1.1054	2.8511	3.8614	3.0978	3.7985	2.5988	4.3746	3.1540	4.1487		1.7800	1.7926
H15	2.7252	2.1812	3.5310	4.1763	1.1031	2.6789	3.7864	2.5430	4.3366	3.7989	5.2232	3.9285	4.3642	1.7800		1.7898
H16	3.4860	2.1891	2.8796	2.8875	1.1034	3.8983	4.3917	2.5134	3.8953	3.2171	3.9158	2.3394	3.1310	1.7926	1.7898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.864	C1	C2	C5	111.160
C1	C2	H8	105.389	C2	C1	O6	124.971
C2	C1	H7	114.281	C2	C3	C4	113.879
C2	C3	H9	108.817	C2	C3	H10	108.781
C2	C5	H14	110.418	C2	C5	H15	110.681
C2	C5	H16	111.289	C3	C2	C5	113.990
C3	C2	H8	107.306	C3	C4	H11	110.729
C3	C4	H12	111.727	C3	C4	H13	110.796
C4	C3	H9	108.946	C4	C3	H10	109.753
C5	C2	H8	109.710	O6	C1	H7	120.747
H9	C3	H10	106.393	H11	C4	H12	107.624
H11	C4	H13	107.905	H12	C4	H13	107.905
H14	C5	H15	107.412	H14	C5	H16	108.506
H15	C5	H16	108.415

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

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

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