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	-344.622039
Energy at 298.15K
HF Energy	-343.440184
Nuclear repulsion energy	319.804999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3257	3089
2	A'	3250	3082
3	A'	3239	3072
4	A'	3227	3061
5	A'	3214	3049
6	A'	2977	2824
7	A'	1775	1684
8	A'	1672	1585
9	A'	1654	1568
10	A'	1547	1468
11	A'	1507	1429
12	A'	1444	1370
13	A'	1365	1295
14	A'	1348	1279
15	A'	1242	1178
16	A'	1204	1142
17	A'	1197	1135
18	A'	1111	1054
19	A'	1050	996
20	A'	1012	959
21	A'	840	797
22	A'	656	622
23	A'	624	592
24	A'	440	417
25	A'	221	210
26	A"	999	948
27	A"	923	876
28	A"	913	866
29	A"	887	842
30	A"	844	800
31	A"	730	692
32	A"	522	495
33	A"	432	410
34	A"	391	370
35	A"	225	214
36	A"	111	106

Atom	x (Å)	y (Å)
C1	0.000	0.576
C2	-1.038	-0.372
C3	-0.729	-1.734
C4	0.612	-2.151
C5	1.647	-1.206
C6	1.339	0.160
C7	-0.322	2.027
O8	-1.461	2.479
H9	0.556	2.703
H10	-2.063	-0.022
H11	-1.524	-2.471
H12	0.848	-3.209
H13	2.681	-1.532
H14	2.133	0.901

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4061	2.4227	2.7949	2.4269	1.4028	1.4860	2.3985	2.1980	2.1484	3.4073	3.8792	3.4104	2.1580
C2	1.4061		1.3962	2.4258	2.8111	2.4361	2.5040	2.8823	3.4636	1.0837	2.1543	3.4062	3.8950	3.4173
C3	2.4227	1.3962		1.4045	2.4338	2.8046	3.7832	4.2758	4.6193	2.1703	1.0840	2.1594	3.4157	3.8907
C4	2.7949	2.4258	1.4045		1.4007	2.4222	4.2809	5.0723	4.8540	3.4188	2.1602	1.0843	2.1590	3.4098
C5	2.4269	2.8111	2.4338	1.4007		1.4002	3.7856	4.8204	4.0588	3.8944	3.4138	2.1560	1.0839	2.1628
C6	1.4028	2.4361	2.8046	2.4222	1.4002		2.4994	3.6358	2.6614	3.4077	3.8886	3.4044	2.1588	1.0861
C7	1.4860	2.5040	3.7832	4.2809	3.7856	2.4994		1.2253	1.1074	2.6894	4.6561	5.3652	4.6564	2.7012
O8	2.3985	2.8823	4.2758	5.0723	4.8204	3.6358	1.2253		2.0287	2.5725	4.9501	6.1384	5.7652	3.9253
H9	2.1980	3.4636	4.6193	4.8540	4.0588	2.6614	1.1074	2.0287		3.7796	5.5763	5.9192	4.7383	2.3953
H10	2.1484	1.0837	2.1703	3.4188	3.8944	3.4077	2.6894	2.5725	3.7796		2.5074	4.3164	4.9784	4.2971
H11	3.4073	2.1543	1.0840	2.1602	3.4138	3.8886	4.6561	4.9501	5.5763	2.5074		2.4843	4.3083	4.9747
H12	3.8792	3.4062	2.1594	1.0843	2.1560	3.4044	5.3652	6.1384	5.9192	4.3164	2.4843		2.4841	4.3063
H13	3.4104	3.8950	3.4157	2.1590	1.0839	2.1588	4.6564	5.7652	4.7383	4.9784	4.3083	2.4841		2.4937
H14	2.1580	3.4173	3.8907	3.4098	2.1628	1.0861	2.7012	3.9253	2.3953	4.2971	4.9747	4.3063	2.4937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.663	C1	C2	H10	118.718
C1	C6	C5	119.952	C1	C6	H14	119.689
C1	C7	O8	124.131	C1	C7	H9	115.106
C2	C1	C6	120.290	C2	C1	C7	119.927
C2	C3	C4	120.025	C2	C3	H11	120.059
C3	C2	H10	121.619	C3	C4	C5	120.357
C3	C4	H12	119.818	C4	C3	H11	119.915
C4	C5	C6	119.713	C4	C5	H13	120.130
C5	C4	H12	119.825	C5	C6	H14	120.359
C6	C1	C7	119.783	C6	C5	H13	120.157
O8	C7	H9	120.764

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: CCSD(T)/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 C6H5CHO (benzaldehyde)

using model chemistry: CCSD(T)/6-31G**

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)