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	-271.051502
Energy at 298.15K	-271.062349
HF Energy	-270.108988
Nuclear repulsion energy	240.852500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3024	15.66
2	A	3181	3015	26.45
3	A	3178	3012	22.39
4	A	3169	3004	28.66
5	A	3122	2959	18.94
6	A	3092	2931	14.04
7	A	3083	2922	22.05
8	A	3071	2911	25.13
9	A	3051	2892	15.50
10	A	2946	2793	110.96
11	A	1761	1669	119.49
12	A	1533	1453	2.32
13	A	1523	1444	7.95
14	A	1518	1439	10.90
15	A	1516	1437	6.48
16	A	1501	1422	0.28
17	A	1458	1382	6.14
18	A	1437	1363	1.73
19	A	1433	1358	5.77
20	A	1397	1324	4.50
21	A	1382	1310	1.22
22	A	1329	1260	2.19
23	A	1291	1224	1.33
24	A	1217	1153	1.66
25	A	1187	1125	2.62
26	A	1134	1075	2.63
27	A	1068	1012	0.13
28	A	1037	983	10.75
29	A	993	941	5.78
30	A	953	904	3.27
31	A	926	878	16.15
32	A	808	766	5.01
33	A	794	753	2.03
34	A	676	641	7.35
35	A	415	393	0.68
36	A	385	364	0.37
37	A	307	291	3.26
38	A	259	246	1.39
39	A	246	234	2.77
40	A	206	196	0.15
41	A	98	93	1.61
42	A	74	70	4.98

Atom	x (Å)	y (Å)	z (Å)
C1	-1.379	-0.672	0.242
C2	-0.086	0.078	0.436
C3	1.025	-0.717	-0.267
C4	2.419	-0.144	-0.037
C5	-0.192	1.518	-0.034
O6	-2.366	-0.233	-0.317
H7	-1.377	-1.709	0.633
H8	0.121	0.048	1.515
H9	0.998	-1.752	0.086
H10	0.808	-0.743	-1.339
H11	3.178	-0.791	-0.477
H12	2.525	0.843	-0.485
H13	2.626	-0.056	1.032
H14	-0.314	1.555	-1.118
H15	-1.058	2.008	0.410
H16	0.698	2.085	0.235

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5078	2.4579	3.8448	2.5068	1.2158	1.1084	2.0954	2.6159	2.6996	4.6154	4.2504	4.1288	2.8184	2.7044	3.4521
C2	1.5078		1.5359	2.5584	1.5194	2.4212	2.2132	1.0984	2.1550	2.1501	3.4988	2.8721	2.7796	2.1565	2.1614	2.1642
C3	2.4579	1.5359		1.5244	2.5556	3.4254	2.7501	2.1389	1.0938	1.0945	2.1648	2.1747	2.1648	2.7712	3.4957	2.8649
C4	3.8448	2.5584	1.5244		3.0953	4.7936	4.1599	2.7787	2.1487	2.1566	1.0903	1.0893	1.0917	3.3952	4.1132	2.8290
C5	2.5068	1.5194	2.5556	3.0953		2.8055	3.5023	2.1586	3.4821	2.7952	4.1096	2.8356	3.3995	1.0909	1.0893	1.0891
O6	1.2158	2.4212	3.4254	4.7936	2.8055		2.0151	3.1014	3.7131	3.3728	5.5744	5.0102	5.1738	2.8366	2.6941	3.8812
H7	1.1084	2.2132	2.7501	4.1599	3.5023	2.0151		2.4716	2.4377	3.0979	4.7773	4.7943	4.3491	3.8536	3.7373	4.3426
H8	2.0954	1.0984	2.1389	2.7787	2.1586	3.1014	2.4716		2.4592	3.0398	3.7434	3.2260	2.5529	3.0645	2.5402	2.4737
H9	2.6159	2.1550	1.0938	2.1487	3.4821	3.7131	2.4377	2.4592		1.7571	2.4477	3.0640	2.5335	3.7561	4.2973	3.8511
H10	2.6996	2.1501	1.0945	2.1566	2.7952	3.3728	3.0979	3.0398	1.7571		2.5232	2.4881	3.0658	2.5665	3.7555	3.2379
H11	4.6154	3.4988	2.1648	1.0903	4.1096	5.5744	4.7773	3.7434	2.4477	2.5232		1.7598	1.7663	4.2562	5.1542	3.8637
H12	4.2504	2.8721	2.1747	1.0893	2.8356	5.0102	4.7943	3.2260	3.0640	2.4881	1.7598		1.7660	2.9947	3.8722	2.3233
H13	4.1288	2.7796	2.1648	1.0917	3.3995	5.1738	4.3491	2.5529	2.5335	3.0658	1.7663	1.7660		3.9827	4.2683	2.9890
H14	2.8184	2.1565	2.7712	3.3952	1.0909	2.8366	3.8536	3.0645	3.7561	2.5665	4.2562	2.9947	3.9827		1.7582	1.7709
H15	2.7044	2.1614	3.4957	4.1132	1.0893	2.6941	3.7373	2.5402	4.2973	3.7555	5.1542	3.8722	4.2683	1.7582		1.7665
H16	3.4521	2.1642	2.8649	2.8290	1.0891	3.8812	4.3426	2.4737	3.8511	3.2379	3.8637	2.3233	2.9890	1.7709	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	107.709	C1	C2	C5	111.808
C1	C2	H8	105.957	C2	C1	O6	125.144
C2	C1	H7	114.689	C2	C3	C4	113.438
C2	C3	H9	108.901	C2	C3	H10	108.490
C2	C5	H14	110.330	C2	C5	H15	110.819
C2	C5	H16	111.062	C3	C2	C5	113.532
C3	C2	H8	107.404	C3	C4	H11	110.675
C3	C4	H12	111.532	C3	C4	H13	110.596
C4	C3	H9	109.195	C4	C3	H10	109.777
C5	C2	H8	110.055	O6	C1	H7	120.151
H9	C3	H10	106.824	H11	C4	H12	107.681
H11	C4	H13	108.090	H12	C4	H13	108.137
H14	C5	H15	107.496	H14	C5	H16	108.652
H15	C5	H16	108.373

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

using model chemistry: MP2/TZVP

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: MP2/TZVP

States and conformations

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