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	-420.324011
Energy at 298.15K	-420.330866
HF Energy	-420.324011
Nuclear repulsion energy	402.306625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3575	3516	52.33
2	A'	3158	3106	3.54
3	A'	3152	3100	7.22
4	A'	3139	3088	17.99
5	A'	3129	3078	12.93
6	A'	3118	3066	0.29
7	A'	1764	1735	253.45
8	A'	1618	1592	16.34
9	A'	1599	1572	3.89
10	A'	1495	1470	1.81
11	A'	1453	1429	14.68
12	A'	1375	1353	3.11
13	A'	1355	1332	105.84
14	A'	1307	1285	5.69
15	A'	1188	1168	89.24
16	A'	1164	1145	123.21
17	A'	1161	1142	11.91
18	A'	1095	1077	39.69
19	A'	1073	1055	79.45
20	A'	1029	1012	13.69
21	A'	990	974	1.74
22	A'	756	743	8.37
23	A'	614	604	47.06
24	A'	611	601	1.74
25	A'	482	474	6.12
26	A'	373	367	5.42
27	A'	207	204	1.29
28	A"	968	952	0.15
29	A"	943	928	0.18
30	A"	917	902	1.53
31	A"	836	822	0.10
32	A"	788	775	0.37
33	A"	705	694	122.77
34	A"	684	672	9.34
35	A"	606	596	49.99
36	A"	420	413	6.40
37	A"	399	393	0.49
38	A"	154	151	0.65
39	A"	69	68	0.81

Atom	x (Å)	y (Å)
C1	0.000	0.224
C2	1.277	-0.370
C3	1.401	-1.762
C4	0.252	-2.569
C5	-1.022	-1.981
C6	-1.152	-0.587
C7	-0.072	1.711
O8	0.896	2.464
O9	-1.358	2.181
H10	2.154	0.284
H11	2.395	-2.222
H12	0.350	-3.660
H13	-1.917	-2.611
H14	-2.140	-0.120
H15	-1.258	3.161

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4082	2.4311	2.8048	2.4301	1.4088	1.4889	2.4122	2.3819	2.1549	3.4233	3.8999	3.4222	2.1677	3.1950
C2	1.4082		1.3981	2.4263	2.8068	2.4383	2.4799	2.8590	3.6672	1.0939	2.1634	3.4182	3.9016	3.4261	4.3466
C3	2.4311	1.3981		1.4041	2.4330	2.8109	3.7732	4.2563	4.8130	2.1799	1.0947	2.1694	3.4252	3.9039	5.5958
C4	2.8048	2.4263	1.4041		1.4035	2.4293	4.2928	5.0740	5.0159	3.4286	2.1708	1.0951	2.1698	3.4239	5.9259
C5	2.4301	2.8068	2.4330	1.4035		1.3999	3.8123	4.8405	4.1754	3.9004	3.4254	2.1684	1.0948	2.1710	5.1470
C6	1.4088	2.4383	2.8109	2.4293	1.3999		2.5394	3.6742	2.7757	3.4186	3.9056	3.4205	2.1637	1.0931	3.7492
C7	1.4889	2.4799	3.7732	4.2928	3.8123	2.5394		1.2258	1.3691	2.6445	4.6427	5.3878	4.6995	2.7626	1.8733
O8	2.4122	2.8590	4.2563	5.0740	4.8405	3.6742	1.2258		2.2713	2.5172	4.9195	6.1480	5.8020	3.9867	2.2644
O9	2.3819	3.6672	4.8130	5.0159	4.1754	2.7757	1.3691	2.2713		3.9918	5.7853	6.0857	4.8245	2.4306	0.9847
H10	2.1549	1.0939	2.1799	3.4286	3.9004	3.4186	2.6445	2.5172	3.9918		2.5168	4.3365	4.9951	4.3132	4.4637
H11	3.4233	2.1634	1.0947	2.1708	3.4254	3.9056	4.6427	4.9195	5.7853	2.5168		2.5001	4.3296	4.9986	6.5055
H12	3.8999	3.4182	2.1694	1.0951	2.1684	3.4205	5.3878	6.1480	6.0857	4.3365	2.5001		2.4981	4.3282	7.0079
H13	3.4222	3.9016	3.4252	2.1698	1.0948	2.1637	4.6995	5.8020	4.8245	4.9951	4.3296	2.4981		2.5008	5.8091
H14	2.1677	3.4261	3.9039	3.4239	2.1710	1.0931	2.7626	3.9867	2.4306	4.3132	4.9986	4.3282	2.5008		3.3972
H15	3.1950	4.3466	5.5958	5.9259	5.1470	3.7492	1.8733	2.2644	0.9847	4.4637	6.5055	7.0079	5.8091	3.3972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.064	C1	C2	H10	118.378
C1	C6	C5	119.816	C1	C6	H14	119.564
C1	C7	O8	125.103	C1	C7	O9	112.835
C2	C1	C6	119.902	C2	C1	C7	117.712
C2	C3	C4	119.959	C2	C3	H11	119.928
C3	C2	H10	121.558	C3	C4	C5	120.130
C3	C4	H12	119.954	C4	C3	H11	120.113
C4	C5	C6	120.128	C4	C5	H13	120.068
C5	C4	H12	119.916	C5	C6	H14	120.620
C6	C1	C7	122.386	C6	C5	H13	119.805
C7	O9	H15	104.288	O8	C7	O9	122.062

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

using model chemistry: PBEPBEultrafine/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	0.072
2	C	-0.160
3	C	-0.147
4	C	-0.125
5	C	-0.145
6	C	-0.165
7	C	0.483
8	O	-0.443
9	O	-0.547
10	H	0.169
11	H	0.148
12	H	0.147
13	H	0.147
14	H	0.165
15	H	0.402

	x	y	z	Total
	-1.160	-1.406	0.000	1.823
CHELPG
AIM
ESP

	x	y	z
x	12.872	-0.342	-0.002
y	-0.342	16.530	0.000
z	-0.002	0.000	4.168

<r²>	332.344
(<r²>)^1/2	18.230

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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