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	-231.986831
Energy at 298.15K	-231.995460
HF Energy	-231.070566
Nuclear repulsion energy	172.521174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3005	24.34
2	A'	3096	2940	14.29
3	A'	3070	2915	21.28
4	A'	3051	2897	17.96
5	A'	2945	2797	131.79
6	A'	1773	1683	103.88
7	A'	1522	1445	6.04
8	A'	1502	1426	2.67
9	A'	1460	1386	13.00
10	A'	1428	1356	5.52
11	A'	1419	1347	4.43
12	A'	1402	1331	15.68
13	A'	1314	1247	5.55
14	A'	1151	1093	8.85
15	A'	1077	1023	0.12
16	A'	976	927	6.15
17	A'	873	829	7.94
18	A'	701	665	13.74
19	A'	346	328	0.76
20	A'	194	184	7.73
21	A"	3159	3000	40.46
22	A"	3136	2978	0.23
23	A"	3090	2934	6.02
24	A"	1518	1441	7.16
25	A"	1332	1265	0.21
26	A"	1261	1197	0.08
27	A"	1159	1100	0.09
28	A"	951	903	0.04
29	A"	793	753	0.94
30	A"	674	640	3.11
31	A"	253	240	0.01
32	A"	175	167	1.85
33	A"	82	78	1.91

Atom	x (Å)	y (Å)	z (Å)
C1	2.269	-0.340	0.000
H2	2.803	-1.288	0.000
H3	2.583	0.221	0.880
H4	2.583	0.221	-0.880
C5	0.763	-0.559	0.000
H6	0.466	-1.143	-0.871
H7	0.466	-1.143	0.871
C8	0.000	0.753	0.000
H9	0.261	1.364	0.870
H10	0.261	1.364	-0.870
C11	-1.497	0.589	0.000
H12	-2.063	1.541	0.000
O13	-2.072	-0.474	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0885	1.0898	1.0898	1.5225	2.1574	2.1574	2.5187	2.7735	2.7735	3.8787	4.7232	4.3430
H2	1.0885		1.7608	1.7608	2.1670	2.4984	2.4984	3.4678	3.7754	3.7754	4.6919	5.6293	4.9425
H3	1.0898	1.7608		1.7605	2.1675	3.0673	2.5180	2.7806	2.5883	3.1247	4.1900	4.9101	4.7881
H4	1.0898	1.7608	1.7605		2.1675	2.5180	3.0673	2.7806	3.1247	2.5883	4.1900	4.9101	4.7881
C5	1.5225	2.1670	2.1675	2.1675		1.0897	1.0897	1.5179	2.1695	2.1695	2.5344	3.5210	2.8356
H6	2.1574	2.4984	3.0673	2.5180	1.0897		1.7426	2.1380	3.0590	2.5148	2.7589	3.7897	2.7654
H7	2.1574	2.4984	2.5180	3.0673	1.0897	1.7426		2.1380	2.5148	3.0590	2.7589	3.7897	2.7654
C8	2.5187	3.4678	2.7806	2.7806	1.5179	2.1380	2.1380		1.0947	1.0947	1.5056	2.2086	2.4079
H9	2.7735	3.7754	2.5883	3.1247	2.1695	3.0590	2.5148	1.0947		1.7407	2.1088	2.4882	3.0945
H10	2.7735	3.7754	3.1247	2.5883	2.1695	2.5148	3.0590	1.0947	1.7407		2.1088	2.4882	3.0945
C11	3.8787	4.6919	4.1900	4.1900	2.5344	2.7589	2.7589	1.5056	2.1088	2.1088		1.1080	1.2087
H12	4.7232	5.6293	4.9101	4.9101	3.5210	3.7897	3.7897	2.2086	2.4882	2.4882	1.1080		2.0154
O13	4.3430	4.9425	4.7881	4.7881	2.8356	2.7654	2.7654	2.4079	3.0945	3.0945	1.2087	2.0154

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.260	C1	C5	H7	110.260
C1	C5	C8	111.870	H2	C1	H3	107.865
H2	C1	H4	107.865	H2	C1	C5	111.095
H3	C1	H4	107.749	H3	C1	C5	111.058
H4	C1	C5	111.058	C5	C8	H9	111.249
C5	C8	H10	111.249	C5	C8	C11	113.901
H6	C5	H7	106.188	H6	C5	C8	109.045
H7	C5	C8	109.045	C8	C11	H12	114.493
C8	C11	O13	124.665	H9	C8	H10	105.322
H9	C8	C11	107.325	H10	C8	C11	107.325
H12	C11	O13	120.842

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: MP2/cc-pVTZ

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 CHOCH2CH2CH3 (Butanal)

using model chemistry: MP2/cc-pVTZ

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)