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	-420.855923
Energy at 298.15K	-420.863041
Nuclear repulsion energy	405.254670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3762	3631	77.90
2	A'	3219	3106	2.56
3	A'	3212	3100	4.77
4	A'	3196	3085	15.89
5	A'	3186	3075	12.33
6	A'	3174	3063	0.36
7	A'	1815	1751	288.37
8	A'	1642	1585	16.28
9	A'	1623	1566	3.93
10	A'	1524	1470	1.35
11	A'	1480	1428	17.59
12	A'	1386	1337	118.33
13	A'	1351	1304	3.58
14	A'	1337	1290	5.13
15	A'	1214	1171	104.93
16	A'	1190	1148	130.25
17	A'	1184	1143	2.78
18	A'	1120	1081	54.71
19	A'	1095	1057	56.06
20	A'	1047	1010	10.45
21	A'	1016	980	0.77
22	A'	775	748	10.98
23	A'	636	614	49.94
24	A'	628	606	0.05
25	A'	497	479	5.35
26	A'	383	370	4.93
27	A'	215	207	1.43
28	A"	1008	972	0.18
29	A"	977	943	0.23
30	A"	961	927	0.64
31	A"	875	844	0.04
32	A"	835	805	0.02
33	A"	737	711	106.82
34	A"	710	686	1.13
35	A"	608	587	60.01
36	A"	439	423	6.33
37	A"	415	401	0.38
38	A"	161	155	0.39
39	A"	69	67	0.98

Atom	x (Å)	y (Å)
C1	0.000	0.221
C2	1.270	-0.365
C3	1.399	-1.748
C4	0.260	-2.553
C5	-1.007	-1.972
C6	-1.141	-0.588
C7	-0.078	1.705
O8	0.875	2.449
O9	-1.351	2.168
H10	2.138	0.284
H11	2.385	-2.199
H12	0.361	-3.633
H13	-1.892	-2.600
H14	-2.122	-0.130
H15	-1.280	3.134

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3987	2.4154	2.7862	2.4141	1.3987	1.4860	2.3928	2.3694	2.1386	3.3985	3.8714	3.3971	2.1507	3.1809
C2	1.3987		1.3890	2.4098	2.7877	2.4210	2.4700	2.8408	3.6446	1.0836	2.1471	3.3927	3.8725	3.3999	4.3287
C3	2.4154	1.3890		1.3946	2.4168	2.7919	3.7555	4.2288	4.7847	2.1621	1.0848	2.1525	3.3998	3.8747	5.5679
C4	2.7862	2.4098	1.3946		1.3939	2.4129	4.2713	5.0388	4.9879	3.4021	2.1542	1.0852	2.1529	3.3975	5.8910
C5	2.4141	2.7877	2.4168	1.3939		1.3909	3.7935	4.8050	4.1546	3.8710	3.4000	2.1515	1.0848	2.1535	5.1133
C6	1.3987	2.4210	2.7919	2.4129	1.3909		2.5276	3.6446	2.7639	3.3925	3.8766	3.3952	2.1477	1.0828	3.7241
C7	1.4860	2.4700	3.7555	4.2713	3.7935	2.5276		1.2082	1.3546	2.6320	4.6166	5.3565	4.6720	2.7470	1.8667
O8	2.3928	2.8408	4.2288	5.0388	4.8050	3.6446	1.2082		2.2434	2.5057	4.8873	6.1035	5.7571	3.9532	2.2607
O9	2.3694	3.6446	4.7847	4.9879	4.1546	2.7639	1.3546	2.2434		3.9646	5.7474	6.0483	4.7984	2.4236	0.9683
H10	2.1386	1.0836	2.1621	3.4021	3.8710	3.3925	2.6320	2.5057	3.9646		2.4962	4.3018	4.9558	4.2796	4.4493
H11	3.3985	2.1471	1.0848	2.1542	3.4000	3.8766	4.6166	4.8873	5.7474	2.4962		2.4808	4.2961	4.9594	6.4708
H12	3.8714	3.3927	2.1525	1.0852	2.1515	3.3952	5.3565	6.1035	6.0483	4.3018	2.4808		2.4786	4.2937	6.9627
H13	3.3971	3.8725	3.3998	2.1529	1.0848	2.1477	4.6720	5.7571	4.7984	4.9558	4.2961	2.4786		2.4807	5.7661
H14	2.1507	3.3999	3.8747	3.3975	2.1535	1.0828	2.7470	3.9532	2.4236	4.2796	4.9594	4.2937	2.4807		3.3703
H15	3.1809	4.3287	5.5679	5.8910	5.1133	3.7241	1.8667	2.2607	0.9683	4.4493	6.4708	6.9627	5.7661	3.3703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.100	C1	C2	H10	118.434
C1	C6	C5	119.854	C1	C6	H14	119.613
C1	C7	O8	124.965	C1	C7	O9	112.966
C2	C1	C6	119.871	C2	C1	C7	117.771
C2	C3	C4	119.925	C2	C3	H11	119.945
C3	C2	H10	121.465	C3	C4	C5	120.151
C3	C4	H12	119.938	C4	C3	H11	120.130
C4	C5	C6	120.098	C4	C5	H13	120.073
C5	C4	H12	119.911	C5	C6	H14	120.532
C6	C1	C7	122.358	C6	C5	H13	119.830
C7	O9	H15	105.741	O8	C7	O9	122.070

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.153
2	C	-0.160
3	C	-0.102
4	C	-0.107
5	C	-0.097
6	C	-0.189
7	C	0.376
8	O	-0.353
9	O	-0.384
10	H	0.128
11	H	0.105
12	H	0.105
13	H	0.104
14	H	0.122
15	H	0.300

	x	y	z	Total
	-1.202	-1.477	0.000	1.904
CHELPG
AIM
ESP

	x	y	z
x	12.801	-0.308	0.000
y	-0.308	16.182	0.000
z	0.000	0.000	5.049

<r²>	328.598
(<r²>)^1/2	18.127

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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