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	-415.218689
Energy at 298.15K	-415.224730
Nuclear repulsion energy	392.333599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3475	3216	26.70
2	A'	3371	3118	0.88
3	A'	3362	3111	7.75
4	A'	3355	3104	4.14
5	A'	3347	3097	1.52
6	A'	3340	3090	0.86
7	A'	1746	1615	47.63
8	A'	1660	1536	3.16
9	A'	1646	1523	2.36
10	A'	1553	1437	4.00
11	A'	1512	1399	14.54
12	A'	1398	1294	30.28
13	A'	1356	1254	4.55
14	A'	1323	1224	1.46
15	A'	1221	1130	29.64
16	A'	1210	1119	0.01
17	A'	1189	1100	83.16
18	A'	1111	1028	3.39
19	A'	1073	993	53.42
20	A'	1049	970	18.45
21	A'	1021	945	1.90
22	A'	747	691	2.31
23	A'	631	584	0.03
24	A'	563	520	32.08
25	A'	451	417	3.47
26	A'	339	314	4.64
27	A'	166	154	0.51
28	A"	1007	932	0.02
29	A"	993	919	0.01
30	A"	941	870	1.21
31	A"	871	806	0.02
32	A"	772	715	15.80
33	A"	706	653	7.29
34	A"	640	592	63.09
35	A"	603	558	9.68
36	A"	416	385	2.44
37	A"	405	375	0.18
38	A"	151	140	0.58
39	A"	54	50	0.26

Atom	x (Å)	y (Å)
C1	0.000	0.217
C2	1.342	-0.276
C3	1.590	-1.673
C4	0.501	-2.589
C5	-0.837	-2.105
C6	-1.090	-0.708
C7	-0.222	1.746
O8	0.670	2.653
O9	-1.643	2.053
H10	2.176	0.452
H11	2.631	-2.050
H12	0.695	-3.679
H13	-1.683	-2.819
H14	-2.127	-0.321
H15	-1.610	3.100

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4296	2.4706	2.8509	2.4688	1.4296	1.5451	2.5259	2.4638	2.1888	3.4730	3.9575	3.4712	2.1938	3.3016
C2	1.4296		1.4189	2.4608	2.8445	2.4694	2.5567	3.0053	3.7862	1.1076	2.1927	3.4633	3.9510	3.4685	4.4845
C3	2.4706	1.4189		1.4231	2.4654	2.8485	3.8703	4.4231	4.9338	2.2044	1.1064	2.1962	3.4677	3.9551	5.7467
C4	2.8509	2.4608	1.4231		1.4229	2.4636	4.3954	5.2447	5.1137	3.4718	2.1967	1.1066	2.1959	3.4709	6.0681
C5	2.4688	2.8445	2.4654	1.4229		1.4199	3.9004	4.9910	4.2360	3.9520	3.4680	2.1959	1.1065	2.2012	5.2623
C6	1.4296	2.4694	2.8485	2.4636	1.4199		2.6032	3.7936	2.8163	3.4658	3.9550	3.4654	2.1923	1.1066	3.8434
C7	1.5451	2.5567	3.8703	4.3954	3.9004	2.6032		1.2717	1.4536	2.7255	4.7489	5.5020	4.7930	2.8111	1.9385
O8	2.5259	3.0053	4.4231	5.2447	4.9910	3.7936	1.2717		2.3890	2.6673	5.0955	6.3316	5.9558	4.0823	2.3229
O9	2.4638	3.7862	4.9338	5.1137	4.2360	2.8163	1.4536	2.3890		4.1414	5.9247	6.1904	4.8722	2.4235	1.0471
H10	2.1888	1.1076	2.2044	3.4718	3.9520	3.4658	2.7255	2.6673	4.1414		2.5429	4.3881	5.0585	4.3717	4.6202
H11	3.4730	2.1927	1.1064	2.1967	3.4680	3.9550	4.7489	5.0955	5.9247	2.5429		2.5298	4.3813	5.0615	6.6712
H12	3.9575	3.4633	2.1962	1.1066	2.1959	3.4654	5.5020	6.3316	6.1904	4.3881	2.5298		2.5283	4.3853	7.1596
H13	3.4712	3.9510	3.4677	2.1959	1.1065	2.1923	4.7930	5.9558	4.8722	5.0585	4.3813	2.5283		2.5364	5.9191
H14	2.1938	3.4685	3.9551	3.4709	2.2012	1.1066	2.8111	4.0823	2.4235	4.3717	5.0615	4.3853	2.5364		3.4602
H15	3.3016	4.4845	5.7467	6.0681	5.2623	3.8434	1.9385	2.3229	1.0471	4.6202	6.6712	7.1596	5.9191	3.4602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.296	C1	C2	H10	118.692
C1	C6	C5	120.087	C1	C6	H14	119.210
C1	C7	O8	127.199	C1	C7	O9	110.460
C2	C1	C6	119.458	C2	C1	C7	118.471
C2	C3	C4	119.965	C2	C3	H11	120.004
C3	C2	H10	121.012	C3	C4	C5	120.061
C3	C4	H12	119.979	C4	C3	H11	120.031
C4	C5	C6	120.134	C4	C5	H13	119.973
C5	C4	H12	119.960	C5	C6	H14	120.703
C6	C1	C7	122.071	C6	C5	H13	119.894
C7	O9	H15	100.379	O8	C7	O9	122.340

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

using model chemistry: BLYP/STO-3G

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	-0.019
2	C	-0.071
3	C	-0.076
4	C	-0.072
5	C	-0.076
6	C	-0.073
7	C	0.166
8	O	-0.199
9	O	-0.187
10	H	0.089
11	H	0.081
12	H	0.081
13	H	0.081
14	H	0.089
15	H	0.186

	x	y	z	Total
	-0.681	-0.563	0.000	0.883
CHELPG
AIM
ESP

	x	y	z
x	9.107	-0.710	0.000
y	-0.710	12.120	0.000
z	0.000	0.000	1.385

<r²>	345.917
(<r²>)^1/2	18.599

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

using model chemistry: BLYP/STO-3G

States and conformations

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