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	-344.510022
Energy at 298.15K
HF Energy	-343.431344
Nuclear repulsion energy	320.975986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3265	3065	6.35
2	A'	3258	3058	13.28
3	A'	3247	3048	13.87
4	A'	3235	3037	1.25
5	A'	3223	3025	5.06
6	A'	3007	2823	103.72
7	A'	1869	1755	178.63
8	A'	1712	1606	12.81
9	A'	1693	1589	6.91
10	A'	1575	1479	0.31
11	A'	1534	1440	11.41
12	A'	1469	1378	13.74
13	A'	1377	1292	11.50
14	A'	1339	1257	10.53
15	A'	1268	1190	49.11
16	A'	1230	1154	11.85
17	A'	1213	1139	0.92
18	A'	1134	1065	3.16
19	A'	1075	1009	1.27
20	A'	1033	969	0.29
21	A'	857	805	31.76
22	A'	671	630	24.76
23	A'	638	599	0.66
24	A'	451	423	0.10
25	A'	229	215	8.38
26	A"	1024	961	0.21
27	A"	933	875	0.30
28	A"	921	864	0.24
29	A"	896	841	0.73
30	A"	857	805	0.09
31	A"	743	697	79.47
32	A"	553	519	0.18
33	A"	447	419	4.72
34	A"	405	380	0.12
35	A"	231	217	8.02
36	A"	114	107	5.69

Atom	x (Å)	y (Å)
C1	0.000	0.574
C2	-1.035	-0.369
C3	-0.730	-1.726
C4	0.605	-2.145
C5	1.636	-1.206
C6	1.333	0.156
C7	-0.317	2.023
O8	-1.444	2.473
H9	0.559	2.702
H10	-2.063	-0.019
H11	-1.529	-2.462
H12	0.839	-3.205
H13	2.671	-1.533
H14	2.132	0.894

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4005	2.4126	2.7844	2.4169	1.3969	1.4835	2.3861	2.2005	2.1466	3.3989	3.8709	3.4021	2.1560
C2	1.4005		1.3902	2.4167	2.7992	2.4261	2.4979	2.8716	3.4605	1.0857	2.1499	3.3993	3.8852	3.4104
C3	2.4126	1.3902		1.3991	2.4228	2.7926	3.7714	4.2590	4.6115	2.1653	1.0862	2.1567	3.4072	3.8807
C4	2.7844	2.4167	1.3991		1.3946	2.4130	4.2679	5.0516	4.8464	3.4107	2.1571	1.0864	2.1552	3.4013
C5	2.4169	2.7992	2.4228	1.3946		1.3948	3.7730	4.7978	4.0530	3.8846	3.4052	2.1527	1.0860	2.1580
C6	1.3969	2.4261	2.7926	2.4130	1.3948		2.4913	3.6169	2.6608	3.4006	3.8788	3.3975	2.1550	1.0881
C7	1.4835	2.4979	3.7714	4.2679	3.7730	2.4913		1.2142	1.1081	2.6871	4.6458	5.3544	4.6447	2.6961
O8	2.3861	2.8716	4.2590	5.0516	4.7978	3.6169	1.2142		2.0165	2.5678	4.9356	6.1201	5.7435	3.9091
H9	2.2005	3.4605	4.6115	4.8464	4.0530	2.6608	1.1081	2.0165		3.7789	5.5700	5.9138	4.7324	2.3958
H10	2.1466	1.0857	2.1653	3.4107	3.8846	3.4006	2.6871	2.5678	3.7789		2.5004	4.3095	4.9706	4.2935
H11	3.3989	2.1499	1.0862	2.1571	3.4052	3.8788	4.6458	4.9356	5.5700	2.5004		2.4818	4.3019	4.9669
H12	3.8709	3.3993	2.1567	1.0864	2.1527	3.3975	5.3544	6.1201	5.9138	4.3095	2.4818		2.4808	4.2991
H13	3.4021	3.8852	3.4072	2.1552	1.0860	2.1550	4.6447	5.7435	4.7324	4.9706	4.3019	2.4808		2.4869
H14	2.1560	3.4104	3.8807	3.4013	2.1580	1.0881	2.6961	3.9091	2.3958	4.2935	4.9669	4.2991	2.4869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.647	C1	C2	H10	118.859
C1	C6	C5	119.934	C1	C6	H14	119.853
C1	C7	O8	124.080	C1	C7	H9	115.459
C2	C1	C6	120.282	C2	C1	C7	120.000
C2	C3	C4	120.088	C2	C3	H11	119.991
C3	C2	H10	121.493	C3	C4	C5	120.274
C3	C4	H12	119.859	C4	C3	H11	119.920
C4	C5	C6	119.775	C4	C5	H13	120.133
C5	C4	H12	119.867	C5	C6	H14	120.213
C6	C1	C7	119.718	C6	C5	H13	120.093
O8	C7	H9	120.461

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)