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	-339.590978
Energy at 298.15K
HF Energy	-339.108613
Nuclear repulsion energy	314.116082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3528	3528
2	A'	3519	3519
3	A'	3512	3512
4	A'	3504	3504
5	A'	3501	3501
6	A'	3285	3285
7	A'	1746	1746
8	A'	1740	1740
9	A'	1707	1707
10	A'	1631	1631
11	A'	1579	1579
12	A'	1490	1490
13	A'	1426	1426
14	A'	1305	1305
15	A'	1289	1289
16	A'	1263	1263
17	A'	1216	1216
18	A'	1155	1155
19	A'	1102	1102
20	A'	1067	1067
21	A'	857	857
22	A'	668	668
23	A'	657	657
24	A'	444	444
25	A'	193	193
26	A"	1078	1078
27	A"	1064	1064
28	A"	1013	1013
29	A"	961	961
30	A"	936	936
31	A"	790	790
32	A"	759	759
33	A"	487	487
34	A"	438	438
35	A"	234	234
36	A"	108	108

Atom	x (Å)	y (Å)
C1	0.000	0.579
C2	-1.033	-0.398
C3	-0.711	-1.775
C4	0.647	-2.184
C5	1.680	-1.214
C6	1.358	0.164
C7	-0.353	2.076
O8	-1.535	2.529
H9	0.547	2.751
H10	-2.083	-0.064
H11	-1.513	-2.529
H12	0.899	-3.256
H13	2.734	-1.533
H14	2.159	0.921

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4220	2.4592	2.8385	2.4581	1.4204	1.5376	2.4813	2.2390	2.1800	3.4573	3.9395	3.4557	2.1858
C2	1.4220		1.4138	2.4519	2.8332	2.4559	2.5657	2.9698	3.5228	1.1022	2.1846	3.4495	3.9344	3.4534
C3	2.4592	1.4138		1.4182	2.4558	2.8351	3.8673	4.3819	4.6969	2.1934	1.1013	2.1875	3.4534	3.9370
C4	2.8385	2.4519	1.4182		1.4170	2.4531	4.3760	5.1938	4.9358	3.4568	2.1874	1.1011	2.1863	3.4534
C5	2.4581	2.8332	2.4558	1.4170		1.4153	3.8681	4.9348	4.1239	3.9353	3.4533	2.1860	1.1012	2.1881
C6	1.4204	2.4559	2.8351	2.4531	1.4153		2.5663	3.7370	2.7112	3.4486	3.9363	3.4504	2.1850	1.1020
C7	1.5376	2.5657	3.8673	4.3760	3.8681	2.5663		1.2657	1.1249	2.7514	4.7490	5.4771	4.7499	2.7651
O8	2.4813	2.9698	4.3819	5.1938	4.9348	3.7370	1.2657		2.0938	2.6499	5.0582	6.2762	5.8933	4.0290
H9	2.2390	3.5228	4.6969	4.9358	4.1239	2.7112	1.1249	2.0938		3.8519	5.6675	6.0170	4.8102	2.4387
H10	2.1800	1.1022	2.1934	3.4568	3.9353	3.4486	2.7514	2.6499	3.8519		2.5306	4.3684	5.0365	4.3546
H11	3.4573	2.1846	1.1013	2.1874	3.4533	3.9363	4.7490	5.0582	5.6675	2.5306		2.5190	4.3624	5.0383
H12	3.9395	3.4495	2.1875	1.1011	2.1860	3.4504	5.4771	6.2762	6.0170	4.3684	2.5190		2.5171	4.3626
H13	3.4557	3.9344	3.4534	2.1863	1.1012	2.1850	4.7499	5.8933	4.8102	5.0365	4.3624	2.5171		2.5207
H14	2.1858	3.4534	3.9370	3.4534	2.1881	1.1020	2.7651	4.0290	2.4387	4.3546	5.0383	4.3626	2.5207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.268	C1	C2	H10	118.905
C1	C6	C5	120.184	C1	C6	H14	119.587
C1	C7	O8	124.246	C1	C7	H9	113.572
C2	C1	C6	119.543	C2	C1	C7	120.154
C2	C3	C4	119.944	C2	C3	H11	120.079
C3	C2	H10	120.827	C3	C4	C5	120.037
C3	C4	H12	120.002	C4	C3	H11	119.977
C4	C5	C6	120.023	C4	C5	H13	119.974
C5	C4	H12	119.961	C5	C6	H14	120.228
C6	C1	C7	120.303	C6	C5	H13	120.003
O8	C7	H9	122.182

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: ROMP2/STO-3G

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

Number	Element	Mulliken
1	C	-0.022
2	C	-0.051
3	C	-0.060
4	C	-0.052
5	C	-0.060
6	C	-0.055
7	C	0.121
8	O	-0.200
9	H	0.049
10	H	0.075
11	H	0.064
12	H	0.065
13	H	0.063
14	H	0.062

<r²>	270.782
(<r²>)^1/2	16.455

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: ROMP2/STO-3G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)