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	-420.755194
Energy at 298.15K	-420.762320
Nuclear repulsion energy	405.817578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3768	3628	62.81
2	A'	3223	3102	3.55
3	A'	3215	3095	6.78
4	A'	3200	3081	20.98
5	A'	3189	3071	15.20
6	A'	3177	3059	0.47
7	A'	1823	1755	338.55
8	A'	1665	1603	17.93
9	A'	1644	1582	5.05
10	A'	1535	1477	2.16
11	A'	1490	1435	18.40
12	A'	1394	1342	109.68
13	A'	1374	1323	4.08
14	A'	1344	1294	6.65
15	A'	1228	1182	210.21
16	A'	1198	1153	82.52
17	A'	1187	1143	0.33
18	A'	1130	1088	54.41
19	A'	1102	1061	51.27
20	A'	1053	1013	12.63
21	A'	1020	982	0.87
22	A'	781	752	12.86
23	A'	642	618	54.33
24	A'	630	606	0.03
25	A'	500	481	6.19
26	A'	384	370	5.21
27	A'	214	206	1.40
28	A"	1007	970	0.10
29	A"	985	949	0.12
30	A"	955	920	1.34
31	A"	862	830	0.06
32	A"	831	800	0.74
33	A"	735	708	155.06
34	A"	706	680	19.08
35	A"	625	601	64.42
36	A"	434	418	10.03
37	A"	413	398	0.53
38	A"	158	152	1.14
39	A"	72	69	0.90

Atom	x (Å)	y (Å)
C1	0.000	0.221
C2	1.270	-0.359
C3	1.404	-1.740
C4	0.269	-2.548
C5	-0.999	-1.973
C6	-1.137	-0.590
C7	-0.085	1.702
O8	0.863	2.449
O9	-1.356	2.158
H10	2.139	0.292
H11	2.393	-2.188
H12	0.374	-3.629
H13	-1.882	-2.604
H14	-2.120	-0.135
H15	-1.299	3.123

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3965	2.4117	2.7821	2.4106	1.3969	1.4829	2.3894	2.3640	2.1398	3.3957	3.8681	3.3948	2.1502	3.1797
C2	1.3965		1.3876	2.4072	2.7847	2.4185	2.4661	2.8375	3.6371	1.0846	2.1465	3.3910	3.8704	3.3983	4.3275
C3	2.4117	1.3876		1.3930	2.4139	2.7887	3.7497	4.2241	4.7757	2.1601	1.0856	2.1518	3.3977	3.8725	5.5640
C4	2.7821	2.4072	1.3930		1.3923	2.4102	4.2642	5.0323	4.9784	3.3994	2.1534	1.0861	2.1520	3.3958	5.8841
C5	2.4106	2.7847	2.4139	1.3923		1.3893	3.7864	4.7980	4.1462	3.8691	3.3981	2.1508	1.0857	2.1529	5.1051
C6	1.3969	2.4185	2.7887	2.4102	1.3893		2.5220	3.6385	2.7571	3.3922	3.8744	3.3932	2.1472	1.0838	3.7174
C7	1.4829	2.4661	3.7497	4.2642	3.7864	2.5220		1.2070	1.3501	2.6329	4.6120	5.3502	4.6658	2.7419	1.8697
O8	2.3894	2.8375	4.2241	5.0323	4.7980	3.6385	1.2070		2.2371	2.5069	4.8838	6.0979	5.7508	3.9470	2.2644
O9	2.3640	3.6371	4.7757	4.9784	4.1462	2.7571	1.3501	2.2371		3.9613	5.7393	6.0397	4.7912	2.4174	0.9671
H10	2.1398	1.0846	2.1601	3.3994	3.8691	3.3922	2.6329	2.5069	3.9613		2.4930	4.2994	4.9548	4.2804	4.4540
H11	3.3957	2.1465	1.0856	2.1534	3.3981	3.8744	4.6120	4.8838	5.7393	2.4930		2.4800	4.2946	4.9581	6.4688
H12	3.8681	3.3910	2.1518	1.0861	2.1508	3.3932	5.3502	6.0979	6.0397	4.2994	2.4800		2.4775	4.2926	6.9564
H13	3.3948	3.8704	3.3977	2.1520	1.0857	2.1472	4.6658	5.7508	4.7912	4.9548	4.2946	2.4775		2.4805	5.7572
H14	2.1502	3.3983	3.8725	3.3958	2.1529	1.0838	2.7419	3.9470	2.4174	4.2804	4.9581	4.2926	2.4805		3.3606
H15	3.1797	4.3275	5.5640	5.8841	5.1051	3.7174	1.8697	2.2644	0.9671	4.4540	6.4688	6.9564	5.7572	3.3606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.052	C1	C2	H10	118.638
C1	C6	C5	119.812	C1	C6	H14	119.642
C1	C7	O8	125.000	C1	C7	O9	113.035
C2	C1	C6	119.947	C2	C1	C7	117.812
C2	C3	C4	119.935	C2	C3	H11	119.935
C3	C2	H10	121.309	C3	C4	C5	120.152
C3	C4	H12	119.942	C4	C3	H11	120.130
C4	C5	C6	120.102	C4	C5	H13	120.049
C5	C4	H12	119.906	C5	C6	H14	120.546
C6	C1	C7	122.241	C6	C5	H13	119.849
C7	O9	H15	106.415	O8	C7	O9	121.965

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

using model chemistry: B3PW91/6-311G*

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

Number	Element	Mulliken
1	C	-0.181
2	C	-0.161
3	C	-0.206
4	C	-0.180
5	C	-0.207
6	C	-0.154
7	C	0.473
8	O	-0.345
9	O	-0.535
10	H	0.231
11	H	0.210
12	H	0.209
13	H	0.209
14	H	0.229
15	H	0.408

	x	y	z	Total
	-1.201	-1.434	0.000	1.870
CHELPG
AIM
ESP

	x	y	z
x	12.892	-0.260	0.000
y	-0.260	16.054	0.000
z	0.000	0.000	5.026

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/6-311G*

States and conformations

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