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	-418.340846
Energy at 298.15K	-418.348445
Nuclear repulsion energy	408.157100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4137	3734	152.44
2	A'	3396	3065	3.24
3	A'	3393	3063	5.31
4	A'	3371	3043	23.97
5	A'	3360	3033	16.84
6	A'	3345	3019	1.05
7	A'	2008	1813	471.46
8	A'	1808	1632	24.26
9	A'	1783	1610	5.46
10	A'	1665	1503	3.92
11	A'	1612	1455	30.17
12	A'	1517	1369	196.54
13	A'	1464	1321	4.48
14	A'	1354	1222	46.34
15	A'	1329	1199	223.32
16	A'	1291	1165	39.14
17	A'	1233	1113	3.09
18	A'	1215	1096	63.99
19	A'	1178	1063	4.49
20	A'	1124	1015	6.11
21	A'	1092	986	0.08
22	A'	841	759	19.80
23	A'	695	627	65.62
24	A'	676	610	0.09
25	A'	536	484	4.90
26	A'	411	371	6.15
27	A'	235	212	1.75
28	A"	1137	1026	0.00
29	A"	1119	1010	0.04
30	A"	1078	973	0.94
31	A"	963	870	0.02
32	A"	907	818	2.60
33	A"	808	729	169.09
34	A"	760	686	2.63
35	A"	631	570	91.80
36	A"	474	428	10.40
37	A"	455	411	0.39
38	A"	175	158	0.48
39	A"	71	64	1.39

Atom	x (Å)	y (Å)
C1	0.000	0.217
C2	1.270	-0.349
C3	1.413	-1.723
C4	0.289	-2.535
C5	-0.978	-1.974
C6	-1.125	-0.598
C7	-0.104	1.700
O8	0.828	2.443
O9	-1.356	2.146
H10	2.127	0.297
H11	2.395	-2.161
H12	0.400	-3.605
H13	-1.848	-2.606
H14	-2.104	-0.158
H15	-1.328	3.094

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3900	2.4008	2.7673	2.3999	1.3897	1.4869	2.3743	2.3581	2.1289	3.3757	3.8431	3.3745	2.1375	3.1682
C2	1.3900		1.3823	2.3962	2.7742	2.4081	2.4666	2.8260	3.6221	1.0736	2.1338	3.3704	3.8494	3.3794	4.3124
C3	2.4008	1.3823		1.3868	2.4049	2.7771	3.7449	4.2070	4.7587	2.1430	1.0752	2.1369	3.3790	3.8503	5.5425
C4	2.7673	2.3962	1.3868		1.3857	2.3983	4.2535	5.0066	4.9618	3.3765	2.1395	1.0759	2.1383	3.3729	5.8562
C5	2.3999	2.7742	2.4049	1.3857		1.3840	3.7774	4.7717	4.1378	3.8477	3.3790	2.1356	1.0752	2.1369	5.0798
C6	1.3897	2.4081	2.7771	2.3983	1.3840		2.5155	3.6138	2.7540	3.3738	3.8523	3.3720	2.1342	1.0732	3.6972
C7	1.4869	2.4666	3.7449	4.2535	3.7774	2.5155		1.1906	1.3296	2.6355	4.5997	5.3293	4.6466	2.7308	1.8548
O8	2.3743	2.8260	4.2070	5.0066	4.7717	3.6138	1.1906		2.2037	2.5085	4.8635	6.0626	5.7140	3.9191	2.2518
O9	2.3581	3.6221	4.7587	4.9618	4.1378	2.7540	1.3296	2.2037		3.9439	5.7122	6.0136	4.7779	2.4228	0.9477
H10	2.1289	1.0736	2.1430	3.3765	3.8477	3.3738	2.6355	2.5085	3.9439		2.4730	4.2672	4.9229	4.2561	4.4453
H11	3.3757	2.1338	1.0752	2.1395	3.3790	3.8523	4.5997	4.8635	5.7122	2.4730		2.4625	4.2669	4.9255	6.4403
H12	3.8431	3.3704	2.1369	1.0759	2.1356	3.3720	5.3293	6.0626	6.0136	4.2672	2.4625		2.4606	4.2609	6.9180
H13	3.3745	3.8494	3.3790	2.1383	1.0752	2.1342	4.6466	5.7140	4.7779	4.9229	4.2669	2.4606		2.4615	5.7234
H14	2.1375	3.3794	3.8503	3.3729	2.1369	1.0732	2.7308	3.9191	2.4228	4.2561	4.9255	4.2609	2.4615		3.3430
H15	3.1682	4.3124	5.5425	5.8562	5.0798	3.6972	1.8548	2.2518	0.9477	4.4453	6.4403	6.9180	5.7234	3.3430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.991	C1	C2	H10	119.003
C1	C6	C5	119.817	C1	C6	H14	119.878
C1	C7	O8	124.566	C1	C7	O9	113.584
C2	C1	C6	120.061	C2	C1	C7	118.013
C2	C3	C4	119.844	C2	C3	H11	120.000
C3	C2	H10	121.007	C3	C4	C5	120.317
C3	C4	H12	119.856	C4	C3	H11	120.157
C4	C5	C6	119.971	C4	C5	H13	120.132
C5	C4	H12	119.826	C5	C6	H14	120.306
C6	C1	C7	121.926	C6	C5	H13	119.898
C7	O9	H15	107.897	O8	C7	O9	121.850

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

using model chemistry: HF/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

Number	Element	Mulliken
1	C	-0.180
2	C	-0.104
3	C	-0.163
4	C	-0.127
5	C	-0.164
6	C	-0.106
7	C	0.808
8	O	-0.573
9	O	-0.616
10	H	0.197
11	H	0.159
12	H	0.159
13	H	0.158
14	H	0.189
15	H	0.364

	x	y	z	Total
	-1.339	-1.696	0.000	2.161
CHELPG
AIM
ESP

	x	y	z
x	11.824	-0.057	0.000
y	-0.057	14.143	0.000
z	0.000	0.000	4.092

<r²>	325.570
(<r²>)^1/2	18.044

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

using model chemistry: HF/6-31G**

States and conformations

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