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	-419.651563
Energy at 298.15K	-419.658601
HF Energy	-418.358688
Nuclear repulsion energy	402.910995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3770	3583	100.53
2	A'	3265	3103	1.93
3	A'	3258	3096	4.33
4	A'	3246	3085	9.79
5	A'	3235	3075	9.07
6	A'	3223	3063	0.10
7	A'	1836	1745	230.68
8	A'	1666	1583	8.10
9	A'	1645	1563	5.31
10	A'	1528	1453	9.02
11	A'	1489	1416	4.93
12	A'	1477	1403	15.15
13	A'	1408	1338	141.19
14	A'	1326	1261	5.38
15	A'	1229	1168	175.51
16	A'	1190	1131	29.84
17	A'	1175	1117	0.37
18	A'	1129	1073	69.26
19	A'	1096	1041	35.92
20	A'	1049	997	10.35
21	A'	1009	959	1.30
22	A'	777	739	14.68
23	A'	634	602	47.88
24	A'	618	587	0.14
25	A'	497	472	5.06
26	A'	383	364	4.96
27	A'	218	207	1.18
28	A"	972	924	0.05
29	A"	968	920	0.02
30	A"	928	882	0.76
31	A"	865	822	0.07
32	A"	808	767	0.22
33	A"	725	689	124.58
34	A"	643	611	17.32
35	A"	594	564	45.79
36	A"	425	404	8.50
37	A"	405	385	0.63
38	A"	159	151	1.01
39	A"	66	63	0.69

Atom	x (Å)	y (Å)
C1	0.000	0.225
C2	1.280	-0.360
C3	1.408	-1.756
C4	0.261	-2.569
C5	-1.015	-1.981
C6	-1.151	-0.585
C7	-0.080	1.716
O8	0.882	2.462
O9	-1.359	2.167
H10	2.156	0.293
H11	2.402	-2.211
H12	0.362	-3.658
H13	-1.907	-2.614
H14	-2.140	-0.122
H15	-1.275	3.137

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4070	2.4297	2.8060	2.4282	1.4075	1.4935	2.4047	2.3709	2.1568	3.4213	3.9001	3.4198	2.1675	3.1791
C2	1.4070		1.4011	2.4319	2.8090	2.4409	2.4817	2.8502	3.6542	1.0929	2.1649	3.4232	3.9030	3.4275	4.3309
C3	2.4297	1.4011		1.4055	2.4327	2.8136	3.7769	4.2502	4.8005	2.1807	1.0940	2.1711	3.4243	3.9055	5.5798
C4	2.8060	2.4319	1.4055		1.4048	2.4351	4.2987	5.0690	5.0059	3.4319	2.1704	1.0942	2.1692	3.4285	5.9092
C5	2.4282	2.8090	2.4327	1.4048		1.4027	3.8139	4.8311	4.1628	3.9016	3.4245	2.1700	1.0940	2.1735	5.1249
C6	1.4075	2.4409	2.8136	2.4351	1.4027		2.5386	3.6631	2.7604	3.4213	3.9076	3.4256	2.1649	1.0920	3.7243
C7	1.4935	2.4817	3.7769	4.2987	3.8139	2.5386		1.2169	1.3571	2.6499	4.6460	5.3927	4.6999	2.7607	1.8568
O8	2.4047	2.8502	4.2502	5.0690	4.8311	3.6631	1.2169		2.2608	2.5154	4.9144	6.1424	5.7916	3.9756	2.2601
O9	2.3709	3.6542	4.8005	5.0059	4.1628	2.7604	1.3571	2.2608		3.9837	5.7725	6.0748	4.8122	2.4181	0.9735
H10	2.1568	1.0929	2.1807	3.4319	3.9016	3.4213	2.6499	2.5154	3.9837		2.5164	4.3392	4.9956	4.3153	4.4563
H11	3.4213	2.1649	1.0940	2.1704	3.4245	3.9076	4.6460	4.9144	5.7725	2.5164		2.5009	4.3282	4.9995	6.4905
H12	3.9001	3.4232	2.1711	1.0942	2.1700	3.4256	5.3927	6.1424	6.0748	4.3392	2.5009		2.4986	4.3323	6.9899
H13	3.4198	3.9030	3.4243	2.1692	1.0940	2.1649	4.6999	5.7916	4.8122	4.9956	4.3282	2.4986		2.5029	5.7854
H14	2.1675	3.4275	3.9055	3.4285	2.1735	1.0920	2.7607	3.9756	2.4181	4.3153	4.9995	4.3323	2.5029		3.3714
H15	3.1791	4.3309	5.5798	5.9092	5.1249	3.7243	1.8568	2.2601	0.9735	4.4563	6.4905	6.9899	5.7854	3.3714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.822	C1	C2	H10	118.719
C1	C6	C5	119.559	C1	C6	H14	119.736
C1	C7	O8	124.746	C1	C7	O9	112.465
C2	C1	C6	120.286	C2	C1	C7	117.628
C2	C3	C4	120.113	C2	C3	H11	119.873
C3	C2	H10	121.459	C3	C4	C5	119.913
C3	C4	H12	120.068	C4	C3	H11	120.014
C4	C5	C6	120.306	C4	C5	H13	119.959
C5	C4	H12	120.019	C5	C6	H14	120.705
C6	C1	C7	122.086	C6	C5	H13	119.735
C7	O9	H15	104.432	O8	C7	O9	122.789

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

using model chemistry: MP2=FULL/cc-pVDZ

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: MP2=FULL/cc-pVDZ

States and conformations

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