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	-344.805047
Energy at 298.15K
HF Energy	-343.507984
Nuclear repulsion energy	320.526066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3073	9.12
2	A'	3234	3068	9.57
3	A'	3224	3058	9.34
4	A'	3213	3048	0.82
5	A'	3201	3037	4.09
6	A'	2950	2798	126.05
7	A'	1766	1675	146.61
8	A'	1654	1569	11.23
9	A'	1639	1554	7.93
10	A'	1524	1445	0.54
11	A'	1486	1409	10.48
12	A'	1469	1393	2.14
13	A'	1426	1353	12.14
14	A'	1333	1264	13.19
15	A'	1242	1178	55.49
16	A'	1191	1130	6.95
17	A'	1184	1123	0.81
18	A'	1102	1046	4.37
19	A'	1046	992	1.76
20	A'	1008	956	0.50
21	A'	840	797	33.11
22	A'	658	624	18.56
23	A'	621	589	0.57
24	A'	439	416	0.28
25	A'	220	208	6.93
26	A"	1018	966	0.21
27	A"	925	877	0.08
28	A"	909	862	0.09
29	A"	885	840	0.81
30	A"	843	800	0.05
31	A"	728	690	82.57
32	A"	434	411	6.59
33	A"	427	405	0.01
34	A"	392	372	0.05
35	A"	229	217	7.50
36	A"	114	108	3.50

Atom	x (Å)	y (Å)
C1	0.000	0.573
C2	-1.040	-0.366
C3	-0.740	-1.726
C4	0.595	-2.152
C5	1.632	-1.215
C6	1.334	0.149
C7	-0.308	2.026
O8	-1.430	2.491
H9	0.586	2.686
H10	-2.066	-0.009
H11	-1.541	-2.460
H12	0.825	-3.214
H13	2.665	-1.548
H14	2.133	0.888

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4017	2.4157	2.7899	2.4208	1.3998	1.4845	2.3920	2.1925	2.1461	3.4018	3.8759	3.4062	2.1556
C2	1.4017		1.3931	2.4217	2.8035	2.4296	2.5014	2.8832	3.4583	1.0857	2.1524	3.4042	3.8893	3.4116
C3	2.4157	1.3931		1.4009	2.4258	2.7961	3.7767	4.2731	4.6073	2.1696	1.0860	2.1588	3.4096	3.8838
C4	2.7899	2.4217	1.4009		1.3977	2.4174	4.2743	5.0655	4.8385	3.4165	2.1576	1.0860	2.1568	3.4070
C5	2.4208	2.8035	2.4258	1.3977		1.3963	3.7764	4.8069	4.0388	3.8889	3.4078	2.1556	1.0858	2.1617
C6	1.3998	2.4296	2.7961	2.4174	1.3963		2.4930	3.6226	2.6449	3.4033	3.8820	3.4014	2.1568	1.0877
C7	1.4845	2.5014	3.7767	4.2743	3.7764	2.4930		1.2152	1.1110	2.6889	4.6515	5.3604	4.6482	2.6923
O8	2.3920	2.8832	4.2731	5.0655	4.8069	3.6226	1.2152		2.0255	2.5791	4.9513	6.1340	5.7516	3.9067
H9	2.1925	3.4583	4.6073	4.8385	4.0388	2.6449	1.1110	2.0255		3.7807	5.5677	5.9048	4.7169	2.3719
H10	2.1461	1.0857	2.1696	3.4165	3.8889	3.4033	2.6889	2.5791	3.7807		2.5060	4.3157	4.9747	4.2929
H11	3.4018	2.1524	1.0860	2.1576	3.4078	3.8820	4.6515	4.9513	5.5677	2.5060		2.4830	4.3037	4.9697
H12	3.8759	3.4042	2.1588	1.0860	2.1556	3.4014	5.3604	6.1340	5.9048	4.3157	2.4830		2.4826	4.3051
H13	3.4062	3.8893	3.4096	2.1568	1.0858	2.1568	4.6482	5.7516	4.7169	4.9747	4.3037	2.4826		2.4932
H14	2.1556	3.4116	3.8838	3.4070	2.1617	1.0877	2.6923	3.9067	2.3719	4.2929	4.9697	4.3051	2.4932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.621	C1	C2	H10	118.717
C1	C6	C5	119.942	C1	C6	H14	119.597
C1	C7	O8	124.455	C1	C7	H9	114.523
C2	C1	C6	120.283	C2	C1	C7	120.126
C2	C3	C4	120.167	C2	C3	H11	120.002
C3	C2	H10	121.662	C3	C4	C5	120.174
C3	C4	H12	119.928	C4	C3	H11	119.831
C4	C5	C6	119.813	C4	C5	H13	120.033
C5	C4	H12	119.898	C5	C6	H14	120.462
C6	C1	C7	119.591	C6	C5	H13	120.154
O8	C7	H9	121.022

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: MP2=FULL/6-311G**

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: MP2=FULL/6-311G**

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)