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	-344.590808
Energy at 298.15K
HF Energy	-343.452033
Nuclear repulsion energy	320.219640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3058	7.94
2	A'	3268	3052	14.59
3	A'	3257	3042	14.85
4	A'	3246	3031	1.38
5	A'	3234	3020	5.50
6	A'	3018	2819	95.00
7	A'	1802	1682	222.23
8	A'	1695	1583	14.80
9	A'	1676	1565	8.69
10	A'	1563	1460	0.38
11	A'	1521	1420	8.52
12	A'	1455	1358	8.07
13	A'	1372	1281	9.41
14	A'	1338	1249	11.73
15	A'	1254	1171	47.64
16	A'	1218	1137	12.12
17	A'	1200	1121	1.37
18	A'	1122	1048	2.98
19	A'	1063	992	1.28
20	A'	1024	957	0.23
21	A'	847	791	32.10
22	A'	662	618	22.56
23	A'	631	589	0.75
24	A'	445	416	0.20
25	A'	222	207	8.27
26	A"	1008	941	0.67
27	A"	944	882	0.08
28	A"	928	867	0.30
29	A"	899	839	0.81
30	A"	855	798	0.01
31	A"	736	687	95.79
32	A"	462	432	0.15
33	A"	401	374	4.61
34	A"	387	362	0.04
35	A"	208	194	10.09
36	A"	97	91	5.73

Atom	x (Å)	y (Å)
C1	0.000	0.572
C2	-1.043	-0.366
C3	-0.746	-1.728
C4	0.589	-2.156
C5	1.629	-1.223
C6	1.332	0.144
C7	-0.296	2.029
O8	-1.421	2.505
H9	0.589	2.690
H10	-2.067	-0.014
H11	-1.547	-2.456
H12	0.815	-3.215
H13	2.659	-1.555
H14	2.133	0.875

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4033	2.4181	2.7915	2.4238	1.3997	1.4864	2.3986	2.1978	2.1483	3.4010	3.8745	3.4054	2.1548
C2	1.4033		1.3937	2.4227	2.8060	2.4300	2.5090	2.8955	3.4644	1.0823	2.1501	3.4018	3.8885	3.4106
C3	2.4181	1.3937		1.4022	2.4280	2.7971	3.7837	4.2859	4.6149	2.1636	1.0827	2.1565	3.4094	3.8817
C4	2.7915	2.4227	1.4022		1.3974	2.4174	4.2779	5.0759	4.8462	3.4121	2.1569	1.0829	2.1554	3.4023
C5	2.4238	2.8060	2.4280	1.3974		1.3982	3.7786	4.8160	4.0484	3.8881	3.4069	2.1523	1.0825	2.1578
C6	1.3997	2.4300	2.7971	2.4174	1.3982		2.4911	3.6271	2.6525	3.4029	3.8798	3.3988	2.1555	1.0846
C7	1.4864	2.5090	3.7837	4.2779	3.7786	2.4911		1.2215	1.1041	2.7036	4.6566	5.3608	4.6452	2.6893
O8	2.3986	2.8955	4.2859	5.0759	4.8160	3.6271	1.2215		2.0181	2.6001	4.9627	6.1416	5.7557	3.9101
H9	2.1978	3.4644	4.6149	4.8462	4.0484	2.6525	1.1041	2.0181		3.7896	5.5717	5.9095	4.7230	2.3831
H10	2.1483	1.0823	2.1636	3.4121	3.8881	3.4029	2.7036	2.6001	3.7896		2.4972	4.3075	4.9706	4.2932
H11	3.4010	2.1501	1.0827	2.1569	3.4069	3.8798	4.6566	4.9627	5.5717	2.4972		2.4811	4.3013	4.9643
H12	3.8745	3.4018	2.1565	1.0829	2.1523	3.3988	5.3608	6.1416	5.9095	4.3075	2.4811		2.4809	4.2977
H13	3.4054	3.8885	3.4094	2.1554	1.0825	2.1555	4.6452	5.7557	4.7230	4.9706	4.3013	2.4809		2.4867
H14	2.1548	3.4106	3.8817	3.4023	2.1578	1.0846	2.6893	3.9101	2.3831	4.2932	4.9643	4.2977	2.4867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.659	C1	C2	H10	119.042
C1	C6	C5	120.057	C1	C6	H14	119.765
C1	C7	O8	124.399	C1	C7	H9	115.283
C2	C1	C6	120.201	C2	C1	C7	120.488
C2	C3	C4	120.108	C2	C3	H11	119.986
C3	C2	H10	121.300	C3	C4	C5	120.281
C3	C4	H12	119.855	C4	C3	H11	119.906
C4	C5	C6	119.695	C4	C5	H13	120.185
C5	C4	H12	119.864	C5	C6	H14	120.178
C6	C1	C7	119.310	C6	C5	H13	120.121
O8	C7	H9	120.318

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: CCSD/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)