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	-231.720251
Energy at 298.15K	-231.728771
HF Energy	-230.983719
Nuclear repulsion energy	175.198040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	2993	26.71
2	A'	3153	2984	46.70
3	A'	3106	2940	5.27
4	A'	3074	2910	14.83
5	A'	2945	2787	89.44
6	A'	1869	1769	125.76
7	A'	1562	1478	16.52
8	A'	1557	1474	6.62
9	A'	1476	1397	3.24
10	A'	1459	1381	3.43
11	A'	1363	1290	0.85
12	A'	1226	1160	0.25
13	A'	1218	1152	8.74
14	A'	964	912	14.10
15	A'	872	825	18.48
16	A'	558	528	6.81
17	A'	362	343	7.71
18	A'	340	322	0.18
19	A'	242	229	0.83
20	A"	3161	2992	12.94
21	A"	3148	2980	4.38
22	A"	3072	2907	19.84
23	A"	1545	1463	2.75
24	A"	1541	1458	0.33
25	A"	1455	1378	5.09
26	A"	1394	1320	0.54
27	A"	1179	1116	0.74
28	A"	1018	963	0.43
29	A"	978	926	0.49
30	A"	956	905	1.03
31	A"	337	319	0.71
32	A"	221	209	0.03
33	A"	60	57	6.28

Atom	x (Å)	y (Å)	z (Å)
H1	-0.220	0.592	2.172
H2	-0.220	0.592	-2.172
H3	-1.705	0.126	-1.314
H4	-1.705	0.126	1.314
H5	-1.152	1.810	1.278
H6	-1.152	1.810	-1.278
C7	-0.815	0.767	-1.268
C8	-0.815	0.767	1.268
H9	0.915	1.086	0.000
C10	0.000	0.481	0.000
C11	0.441	-0.966	0.000
H12	-0.390	-1.708	0.000
O13	1.595	-1.341	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3438	3.8175	1.7776	1.7757	3.7752	3.4954	1.0962	2.4998	2.1858	2.7533	3.1679	3.4272
H2	4.3438		1.7776	3.8175	3.7752	1.7757	1.0962	3.4954	2.4998	2.1858	2.7533	3.1679	3.4272
H3	3.8175	1.7776		2.6276	3.1396	1.7728	1.0981	2.8053	3.0843	2.1817	2.7431	2.6115	3.8434
H4	1.7776	3.8175	2.6276		1.7728	3.1396	2.8053	1.0981	3.0843	2.1817	2.7431	2.6115	3.8434
H5	1.7757	3.7752	3.1396	1.7728		2.5551	2.7716	1.0962	2.5353	2.1740	3.4463	3.8198	4.3711
H6	3.7752	1.7757	1.7728	3.1396	2.5551		1.0962	2.7716	2.5353	2.1740	3.4463	3.8198	4.3711
C7	3.4954	1.0962	1.0981	2.8053	2.7716	1.0962		2.5361	2.1683	1.5342	2.4877	2.8134	3.4437
C8	1.0962	3.4954	2.8053	1.0981	1.0962	2.7716	2.5361		2.1683	1.5342	2.4877	2.8134	3.4437
H9	2.4998	2.4998	3.0843	3.0843	2.5353	2.5353	2.1683	2.1683		1.0972	2.1069	3.0844	2.5205
C10	2.1858	2.1858	2.1817	2.1817	2.1740	2.1740	1.5342	1.5342	1.0972		1.5127	2.2235	2.4212
C11	2.7533	2.7533	2.7431	2.7431	3.4463	3.4463	2.4877	2.4877	2.1069	1.5127		1.1139	1.2140
H12	3.1679	3.1679	2.6115	2.6115	3.8198	3.8198	2.8134	2.8134	3.0844	2.2235	1.1139		2.0196
O13	3.4272	3.4272	3.8434	3.8434	4.3711	4.3711	3.4437	3.4437	2.5205	2.4212	1.2140	2.0196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.208	H1	C8	H5	108.181
H1	C8	C10	111.304	H2	C7	H3	108.208
H2	C7	H6	108.181	H2	C7	C10	111.304
H3	C7	H6	107.792	H3	C7	C10	110.865
H4	C8	H5	107.792	H4	C8	C10	110.865
H5	C8	C10	110.369	H6	C7	C10	110.369
C7	C10	C8	111.486	C7	C10	H9	109.864
C7	C10	C11	109.465	C8	C10	H9	109.864
C8	C10	C11	109.465	H9	C10	C11	106.571
C10	C11	H12	114.825	C10	C11	O13	124.885
H12	C11	O13	120.290

All results from a given calculation for CHOCH(CH₃)CH₃ (Propanal, 2-methyl-)

using model chemistry: CCD/6-31G*

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 CHOCH(CH3)CH3 (Propanal, 2-methyl-)

using model chemistry: CCD/6-31G*

States and conformations

All results from a given calculation for CHOCH(CH₃)CH₃ (Propanal, 2-methyl-)