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	-419.800252
Energy at 298.15K	-419.807153
HF Energy	-418.424454
Nuclear repulsion energy	404.177829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3854	3677	85.65
2	A'	3239	3090	2.72
3	A'	3232	3084	5.05
4	A'	3218	3070	16.09
5	A'	3207	3060	11.95
6	A'	3194	3047	0.31
7	A'	1842	1758	293.63
8	A'	1676	1599	12.61
9	A'	1655	1579	4.34
10	A'	1544	1473	4.25
11	A'	1494	1426	18.30
12	A'	1415	1351	104.27
13	A'	1351	1289	6.49
14	A'	1303	1243	5.54
15	A'	1244	1187	221.45
16	A'	1204	1149	29.60
17	A'	1177	1123	1.08
18	A'	1134	1081	60.39
19	A'	1103	1053	30.44
20	A'	1051	1003	8.27
21	A'	1014	968	0.52
22	A'	783	747	16.11
23	A'	644	614	50.92
24	A'	627	598	0.10
25	A'	499	476	4.70
26	A'	385	368	5.02
27	A'	219	209	1.16
28	A"	952	908	0.05
29	A"	935	892	0.15
30	A"	913	871	0.55
31	A"	857	817	0.04
32	A"	793	756	1.68
33	A"	722	689	139.35
34	A"	571	545	64.40
35	A"	511	487	4.64
36	A"	412	393	9.19
37	A"	395	377	1.02
38	A"	157	150	0.95
39	A"	58	55	0.66

Atom	x (Å)	y (Å)
C1	0.000	0.222
C2	1.281	-0.350
C3	1.422	-1.739
C4	0.286	-2.559
C5	-0.991	-1.988
C6	-1.138	-0.597
C7	-0.098	1.714
O8	0.848	2.464
O9	-1.376	2.156
H10	2.147	0.304
H11	2.414	-2.183
H12	0.397	-3.640
H13	-1.872	-2.624
H14	-2.125	-0.147
H15	-1.312	3.118

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4024	2.4223	2.7952	2.4216	1.4023	1.4952	2.3976	2.3739	2.1486	3.4074	3.8822	3.4063	2.1568	3.1797
C2	1.4024		1.3964	2.4222	2.8008	2.4317	2.4815	2.8472	3.6520	1.0856	2.1551	3.4068	3.8874	3.4119	4.3299
C3	2.4223	1.3964		1.4008	2.4265	2.8039	3.7725	4.2424	4.7961	2.1680	1.0866	2.1599	3.4115	3.8886	5.5739
C4	2.7952	2.4222	1.4008		1.3997	2.4245	4.2897	5.0543	4.9994	3.4144	2.1608	1.0871	2.1598	3.4110	5.8977
C5	2.4216	2.8008	2.4265	1.3997		1.3983	3.8078	4.8170	4.1617	3.8862	3.4113	2.1584	1.0867	2.1623	5.1160
C6	1.4023	2.4317	2.8039	2.4245	1.3983		2.5344	3.6494	2.7636	3.4068	3.8905	3.4085	2.1555	1.0848	3.7194
C7	1.4952	2.4815	3.7725	4.2897	3.8078	2.5344		1.2073	1.3526	2.6504	4.6359	5.3766	4.6866	2.7516	1.8566
O8	2.3976	2.8472	4.2424	5.0543	4.8170	3.6494	1.2073		2.2450	2.5205	4.9039	6.1210	5.7697	3.9568	2.2566
O9	2.3739	3.6520	4.7961	4.9994	4.1617	2.7636	1.3526	2.2450		3.9799	5.7612	6.0615	4.8058	2.4216	0.9641
H10	2.1486	1.0856	2.1680	3.4144	3.8862	3.4068	2.6504	2.5205	3.9799		2.5014	4.3151	4.9728	4.2959	4.4588
H11	3.4074	2.1551	1.0866	2.1608	3.4113	3.8905	4.6359	4.9039	5.7612	2.5014		2.4884	4.3093	4.9753	6.4795
H12	3.8822	3.4068	2.1599	1.0871	2.1584	3.4085	5.3766	6.1210	6.0615	4.3151	2.4884		2.4868	4.3091	6.9711
H13	3.4063	3.8874	3.4115	2.1598	1.0867	2.1555	4.6866	5.7697	4.8058	4.9728	4.3093	2.4868		2.4902	5.7694
H14	2.1568	3.4119	3.8886	3.4110	2.1623	1.0848	2.7516	3.9568	2.4216	4.2959	4.9753	4.3091	2.4902		3.3645
H15	3.1797	4.3299	5.5739	5.8977	5.1160	3.7194	1.8566	2.2566	0.9641	4.4588	6.4795	6.9711	5.7694	3.3645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.879	C1	C2	H10	118.889
C1	C6	C5	119.690	C1	C6	H14	119.727
C1	C7	O8	124.698	C1	C7	O9	112.841
C2	C1	C6	120.220	C2	C1	C7	117.796
C2	C3	C4	119.989	C2	C3	H11	119.927
C3	C2	H10	121.231	C3	C4	C5	120.107
C3	C4	H12	119.967	C4	C3	H11	120.085
C4	C5	C6	120.115	C4	C5	H13	120.088
C5	C4	H12	119.927	C5	C6	H14	120.583
C6	C1	C7	121.984	C6	C5	H13	119.797
C7	O9	H15	105.291	O8	C7	O9	122.462

All results from a given calculation for C₆H₅COOH (benzoic acid)

using model chemistry: QCISD/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 C6H5COOH (benzoic acid)

using model chemistry: QCISD/6-311G**

States and conformations

All results from a given calculation for C₆H₅COOH (benzoic acid)