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	-420.755406
Energy at 298.15K	-420.762511
Nuclear repulsion energy	406.797544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3780	3624	64.89
2	A'	3228	3094	4.41
3	A'	3222	3088	8.94
4	A'	3210	3077	19.76
5	A'	3199	3067	14.64
6	A'	3187	3055	0.42
7	A'	1837	1761	340.36
8	A'	1678	1608	17.99
9	A'	1656	1588	4.48
10	A'	1539	1475	3.10
11	A'	1497	1435	19.18
12	A'	1398	1341	125.73
13	A'	1383	1326	3.49
14	A'	1333	1278	6.66
15	A'	1230	1179	202.63
16	A'	1186	1137	26.44
17	A'	1183	1134	66.40
18	A'	1134	1087	53.85
19	A'	1096	1050	32.87
20	A'	1054	1011	11.34
21	A'	1021	978	0.93
22	A'	783	751	13.97
23	A'	640	614	55.03
24	A'	626	600	0.07
25	A'	501	480	6.21
26	A'	377	362	5.90
27	A'	207	198	1.17
28	A"	1009	967	0.09
29	A"	985	944	0.10
30	A"	955	916	1.32
31	A"	863	827	0.07
32	A"	831	796	0.85
33	A"	735	704	154.93
34	A"	705	676	16.39
35	A"	626	600	63.00
36	A"	432	414	9.47
37	A"	411	394	0.50
38	A"	157	151	1.11
39	A"	74	71	0.89

Atom	x (Å)	y (Å)
C1	0.000	0.220
C2	1.266	-0.360
C3	1.396	-1.738
C4	0.262	-2.541
C5	-1.002	-1.965
C6	-1.137	-0.585
C7	-0.080	1.697
O8	0.869	2.439
O9	-1.346	2.156
H10	2.133	0.290
H11	2.382	-2.189
H12	0.363	-3.621
H13	-1.885	-2.593
H14	-2.117	-0.128
H15	-1.288	3.120

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3928	2.4050	2.7734	2.4035	1.3930	1.4797	2.3837	2.3582	2.1340	3.3876	3.8576	3.3862	2.1454	3.1731
C2	1.3928		1.3843	2.4014	2.7787	2.4136	2.4588	2.8277	3.6273	1.0830	2.1424	3.3833	3.8624	3.3915	4.3168
C3	2.4050	1.3843		1.3899	2.4091	2.7830	3.7394	4.2109	4.7631	2.1576	1.0837	2.1472	3.3909	3.8650	5.5503
C4	2.7734	2.4014	1.3899		1.3892	2.4044	4.2524	5.0176	4.9648	3.3933	2.1488	1.0842	2.1475	3.3889	5.8693
C5	2.4035	2.7787	2.4091	1.3892		1.3859	3.7764	4.7852	4.1349	3.8614	3.3912	2.1462	1.0837	2.1490	5.0925
C6	1.3930	2.4136	2.7830	2.4044	1.3859		2.5155	3.6294	2.7492	3.3846	3.8667	3.3857	2.1427	1.0820	3.7082
C7	1.4797	2.4588	3.7394	4.2524	3.7764	2.5155		1.2046	1.3470	2.6226	4.6006	5.3364	4.6548	2.7351	1.8662
O8	2.3837	2.8277	4.2109	5.0176	4.7852	3.6294	1.2046		2.2335	2.4938	4.8697	6.0812	5.7369	3.9378	2.2617
O9	2.3582	3.6273	4.7631	4.9648	4.1349	2.7492	1.3470	2.2335		3.9482	5.7253	6.0242	4.7794	2.4100	0.9657
H10	2.1340	1.0830	2.1576	3.3933	3.8614	3.3846	2.6226	2.4938	3.9482		2.4914	4.2921	4.9451	4.2704	4.4398
H11	3.3876	2.1424	1.0837	2.1488	3.3912	3.8667	4.6006	4.8697	5.7253	2.4914		2.4744	4.2858	4.9486	6.4539
H12	3.8576	3.3833	2.1472	1.0842	2.1462	3.3857	5.3364	6.0812	6.0242	4.2921	2.4744		2.4720	4.2840	6.9397
H13	3.3862	3.8624	3.3909	2.1475	1.0837	2.1427	4.6548	5.7369	4.7794	4.9451	4.2858	2.4720		2.4763	5.7440
H14	2.1454	3.3915	3.8650	3.3889	2.1490	1.0820	2.7351	3.9378	2.4100	4.2704	4.9486	4.2840	2.4763		3.3516
H15	3.1731	4.3168	5.5503	5.8693	5.0925	3.7082	1.8662	2.2617	0.9657	4.4398	6.4539	6.9397	5.7440	3.3516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.990	C1	C2	H10	118.529
C1	C6	C5	119.739	C1	C6	H14	119.662
C1	C7	O8	124.933	C1	C7	O9	112.995
C2	C1	C6	120.083	C2	C1	C7	117.702
C2	C3	C4	119.905	C2	C3	H11	119.977
C3	C2	H10	121.481	C3	C4	C5	120.192
C3	C4	H12	119.922	C4	C3	H11	120.118
C4	C5	C6	120.091	C4	C5	H13	120.044
C5	C4	H12	119.886	C5	C6	H14	120.599
C6	C1	C7	122.215	C6	C5	H13	119.865
C7	O9	H15	106.429	O8	C7	O9	122.071

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

using model chemistry: B1B95/6-311G*

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	-0.157
3	C	-0.211
4	C	-0.177
5	C	-0.213
6	C	-0.147
7	C	0.452
8	O	-0.336
9	O	-0.529
10	H	0.233
11	H	0.210
12	H	0.209
13	H	0.209
14	H	0.231
15	H	0.407

	x	y	z	Total
	-1.198	-1.399	0.000	1.842
CHELPG
AIM
ESP

	x	y	z
x	12.843	-0.246	0.000
y	-0.246	15.933	0.000
z	0.000	0.000	5.001

<r²>	326.395
(<r²>)^1/2	18.066

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

using model chemistry: B1B95/6-311G*

States and conformations

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