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	-420.694990
Energy at 298.15K	-420.702099
Nuclear repulsion energy	405.877688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3793	3647	84.66
2	A'	3226	3102	2.65
3	A'	3221	3096	5.09
4	A'	3207	3083	12.97
5	A'	3197	3074	10.41
6	A'	3185	3062	0.32
7	A'	1830	1760	290.07
8	A'	1655	1591	16.95
9	A'	1636	1573	3.66
10	A'	1525	1466	2.44
11	A'	1481	1423	19.38
12	A'	1395	1341	139.35
13	A'	1372	1319	2.89
14	A'	1330	1279	5.63
15	A'	1215	1168	125.46
16	A'	1187	1142	108.41
17	A'	1181	1135	1.19
18	A'	1128	1084	58.14
19	A'	1098	1056	36.43
20	A'	1050	1010	9.57
21	A'	1014	975	1.04
22	A'	778	748	13.14
23	A'	635	610	51.54
24	A'	623	599	0.06
25	A'	497	478	5.40
26	A'	382	367	5.02
27	A'	212	204	1.49
28	A"	1011	972	0.14
29	A"	983	945	0.17
30	A"	962	925	0.81
31	A"	873	839	0.05
32	A"	836	804	0.14
33	A"	738	709	111.69
34	A"	711	683	4.75
35	A"	611	588	58.39
36	A"	436	419	6.79
37	A"	413	397	0.38
38	A"	159	153	0.52
39	A"	69	66	1.02

Atom	x (Å)	y (Å)
C1	0.000	0.221
C2	1.264	-0.373
C3	1.383	-1.755
C4	0.239	-2.550
C5	-1.022	-1.962
C6	-1.145	-0.578
C7	-0.065	1.703
O8	0.895	2.436
O9	-1.329	2.176
H10	2.136	0.272
H11	2.366	-2.214
H12	0.332	-3.632
H13	-1.912	-2.583
H14	-2.124	-0.112
H15	-1.245	3.139

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3964	2.4117	2.7814	2.4103	1.3965	1.4838	2.3887	2.3637	2.1368	3.3956	3.8674	3.3943	2.1498	3.1722
C2	1.3964		1.3873	2.4066	2.7845	2.4181	2.4648	2.8325	3.6355	1.0846	2.1464	3.3902	3.8700	3.3979	4.3154
C3	2.4117	1.3873		1.3929	2.4142	2.7887	3.7490	4.2189	4.7752	2.1625	1.0854	2.1515	3.3978	3.8726	5.5544
C4	2.7814	2.4066	1.3929		1.3922	2.4098	4.2644	5.0288	4.9792	3.4006	2.1533	1.0859	2.1520	3.3956	5.8793
C5	2.4103	2.7845	2.4142	1.3922		1.3892	3.7881	4.7972	4.1487	3.8688	3.3981	2.1505	1.0855	2.1530	5.1054
C6	1.3965	2.4181	2.7887	2.4098	1.3892		2.5243	3.6393	2.7597	3.3899	3.8742	3.3927	2.1470	1.0838	3.7181
C7	1.4838	2.4648	3.7490	4.2644	3.7881	2.5243		1.2072	1.3494	2.6254	4.6108	5.3502	4.6678	2.7449	1.8580
O8	2.3887	2.8325	4.2189	5.0288	4.7972	3.6393	1.2072		2.2389	2.4944	4.8774	6.0939	5.7507	3.9500	2.2519
O9	2.3637	3.6355	4.7752	4.9792	4.1487	2.7597	1.3494	2.2389		3.9535	5.7382	6.0406	4.7945	2.4216	0.9669
H10	2.1368	1.0846	2.1625	3.4006	3.8688	3.3899	2.6254	2.4944	3.9535		2.4972	4.3011	4.9543	4.2773	4.4325
H11	3.3956	2.1464	1.0854	2.1533	3.3981	3.8742	4.6108	4.8774	5.7382	2.4972		2.4796	4.2945	4.9580	6.4571
H12	3.8674	3.3902	2.1515	1.0859	2.1505	3.3927	5.3502	6.0939	6.0406	4.3011	2.4796		2.4773	4.2923	6.9520
H13	3.3943	3.8700	3.3978	2.1520	1.0855	2.1470	4.6678	5.7507	4.7945	4.9543	4.2945	2.4773		2.4805	5.7609
H14	2.1498	3.3979	3.8726	3.3956	2.1530	1.0838	2.7449	3.9500	2.4216	4.2773	4.9580	4.2923	2.4805		3.3675
H15	3.1722	4.3154	5.5544	5.8793	5.1054	3.7181	1.8580	2.2519	0.9669	4.4325	6.4571	6.9520	5.7609	3.3675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.070	C1	C2	H10	118.372
C1	C6	C5	119.819	C1	C6	H14	119.630
C1	C7	O8	124.841	C1	C7	O9	112.993
C2	C1	C6	119.949	C2	C1	C7	117.662
C2	C3	C4	119.902	C2	C3	H11	119.964
C3	C2	H10	121.558	C3	C4	C5	120.181
C3	C4	H12	119.925	C4	C3	H11	120.134
C4	C5	C6	120.079	C4	C5	H13	120.070
C5	C4	H12	119.894	C5	C6	H14	120.551
C6	C1	C7	122.389	C6	C5	H13	119.851
C7	O9	H15	105.476	O8	C7	O9	122.166

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.110
2	C	-0.181
3	C	-0.133
4	C	-0.133
5	C	-0.128
6	C	-0.210
7	C	0.432
8	O	-0.374
9	O	-0.411
10	H	0.158
11	H	0.134
12	H	0.134
13	H	0.133
14	H	0.152
15	H	0.317

	x	y	z	Total
	-1.235	-1.436	0.000	1.894
CHELPG
AIM
ESP

	x	y	z
x	12.777	-0.262	0.000
y	-0.262	16.111	0.000
z	0.000	0.000	5.109

<r²>	327.331
(<r²>)^1/2	18.092

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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