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	-420.556773
Energy at 298.15K	-420.563641
HF Energy	-420.556773
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3614	3543	52.80
2	A'	3175	3113	5.32
3	A'	3170	3108	8.31
4	A'	3151	3089	30.78
5	A'	3140	3079	20.41
6	A'	3127	3066	0.68
7	A'	1765	1730	270.00
8	A'	1623	1591	16.98
9	A'	1602	1570	4.34
10	A'	1508	1478	1.12
11	A'	1465	1436	13.62
12	A'	1366	1340	5.80
13	A'	1358	1331	90.78
14	A'	1325	1299	6.11
15	A'	1198	1175	71.26
16	A'	1177	1154	127.35
17	A'	1174	1151	41.49
18	A'	1099	1078	21.49
19	A'	1076	1055	112.37
20	A'	1032	1012	17.39
21	A'	1000	980	1.55
22	A'	759	744	6.73
23	A'	621	609	42.39
24	A'	618	606	4.71
25	A'	486	476	6.13
26	A'	377	370	5.11
27	A'	212	208	1.30
28	A"	971	952	0.11
29	A"	948	929	0.18
30	A"	920	902	1.43
31	A"	837	820	0.07
32	A"	791	775	0.06
33	A"	707	693	123.56
34	A"	683	670	9.12
35	A"	605	593	53.87
36	A"	422	413	6.28
37	A"	400	392	0.44
38	A"	149	146	0.51
39	A"	59	58	0.84

Atom	x (Å)	y (Å)
C1	0.000	0.224
C2	1.278	-0.364
C3	1.409	-1.755
C4	0.265	-2.567
C5	-1.010	-1.984
C6	-1.147	-0.592
C7	-0.080	1.711
O8	0.880	2.468
O9	-1.368	2.175
H10	2.152	0.286
H11	2.402	-2.208
H12	0.368	-3.653
H13	-1.900	-2.616
H14	-2.134	-0.135
H15	-1.281	3.150

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4075	2.4298	2.8038	2.4287	1.4078	1.4888	2.4100	2.3829	2.1526	3.4180	3.8948	3.4169	2.1643	3.1944
C2	1.4075		1.3969	2.4245	2.8041	2.4359	2.4803	2.8599	3.6681	1.0890	2.1586	3.4126	3.8948	3.4204	4.3482
C3	2.4298	1.3969		1.4029	2.4305	2.8080	3.7724	4.2558	4.8128	2.1722	1.0906	2.1651	3.4190	3.8963	5.5950
C4	2.8038	2.4245	1.4029		1.4023	2.4274	4.2918	5.0721	5.0156	3.4205	2.1664	1.0910	2.1653	3.4163	5.9228
C5	2.4287	2.8041	2.4305	1.4023		1.3985	3.8107	4.8369	4.1749	3.8929	3.4192	2.1642	1.0907	2.1639	5.1418
C6	1.4078	2.4359	2.8080	2.4274	1.3985		2.5385	3.6706	2.7765	3.4135	3.8987	3.4149	2.1590	1.0883	3.7452
C7	1.4888	2.4803	3.7724	4.2918	3.8107	2.5385		1.2225	1.3696	2.6475	4.6383	5.3827	4.6940	2.7621	1.8751
O8	2.4100	2.8599	4.2558	5.0721	4.8369	3.6706	1.2225		2.2677	2.5248	4.9167	6.1423	5.7941	3.9828	2.2671
O9	2.3829	3.6681	4.8128	5.0156	4.1749	2.7765	1.3696	2.2677		3.9948	5.7813	6.0814	4.8205	2.4340	0.9790
H10	2.1526	1.0890	2.1722	3.4205	3.8929	3.4135	2.6475	2.5248	3.9948		2.5066	4.3246	4.9835	4.3066	4.4710
H11	3.4180	2.1586	1.0906	2.1664	3.4192	3.8987	4.6383	4.9167	5.7813	2.5066		2.4952	4.3204	4.9869	6.5019
H12	3.8948	3.4126	2.1651	1.0910	2.1642	3.4149	5.3827	6.1423	6.0814	4.3246	2.4952		2.4932	4.3169	7.0005
H13	3.4169	3.8948	3.4190	2.1653	1.0907	2.1590	4.6940	5.7941	4.8205	4.9835	4.3204	2.4932		2.4918	5.7993
H14	2.1643	3.4204	3.8963	3.4163	2.1639	1.0883	2.7621	3.9828	2.4340	4.3066	4.9869	4.3169	2.4918		3.3944
H15	3.1944	4.3482	5.5950	5.9228	5.1418	3.7452	1.8751	2.2671	0.9790	4.4710	6.5019	7.0005	5.7993	3.3944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.113	C1	C2	H10	118.602
C1	C6	C5	119.864	C1	C6	H14	119.735
C1	C7	O8	125.110	C1	C7	O9	113.217
C2	C1	C6	119.787	C2	C1	C7	117.780
C2	C3	C4	119.995	C2	C3	H11	119.910
C3	C2	H10	121.285	C3	C4	C5	120.076
C3	C4	H12	119.982	C4	C3	H11	120.095
C4	C5	C6	120.166	C4	C5	H13	120.033
C5	C4	H12	119.942	C5	C6	H14	120.401
C6	C1	C7	122.433	C6	C5	H13	119.801
C7	O9	H15	105.149	O8	C7	O9	121.673

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

using model chemistry: B97D3/6-31G*

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	0.059
2	C	-0.155
3	C	-0.141
4	C	-0.122
5	C	-0.140
6	C	-0.161
7	C	0.519
8	O	-0.461
9	O	-0.565
10	H	0.168
11	H	0.144
12	H	0.143
13	H	0.143
14	H	0.164
15	H	0.404

	x	y	z	Total
	-1.148	-1.506	0.000	1.894
CHELPG
AIM
ESP

	x	y	z
x	12.821	-0.339	0.000
y	-0.339	16.451	0.000
z	0.000	0.000	4.156

<r²>	332.008
(<r²>)^1/2	18.221

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

using model chemistry: B97D3/6-31G*

States and conformations

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