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	-420.708733
Energy at 298.15K	-420.715626
HF Energy	-420.708733
Nuclear repulsion energy	404.117493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3695	3647	68.86
2	A'	3158	3117	4.07
3	A'	3150	3109	6.99
4	A'	3134	3094	19.12
5	A'	3124	3084	13.97
6	A'	3111	3070	0.38
7	A'	1734	1712	335.67
8	A'	1601	1580	17.40
9	A'	1580	1560	4.50
10	A'	1490	1471	1.02
11	A'	1449	1430	12.51
12	A'	1343	1325	3.45
13	A'	1330	1312	89.49
14	A'	1317	1299	5.24
15	A'	1185	1169	25.78
16	A'	1165	1150	18.32
17	A'	1160	1145	168.15
18	A'	1088	1074	8.23
19	A'	1059	1045	152.36
20	A'	1022	1009	28.15
21	A'	980	968	4.23
22	A'	753	744	6.28
23	A'	623	615	42.57
24	A'	617	609	0.25
25	A'	486	479	6.62
26	A'	377	372	4.36
27	A'	214	211	1.49
28	A"	986	973	0.01
29	A"	974	962	0.05
30	A"	933	921	1.27
31	A"	841	830	0.05
32	A"	796	786	0.08
33	A"	706	696	123.11
34	A"	671	662	3.81
35	A"	582	575	52.54
36	A"	419	414	8.59
37	A"	397	392	0.44
38	A"	147	145	0.57
39	A"	51	50	0.99

Atom	x (Å)	y (Å)
C1	0.000	0.223
C2	1.280	-0.350
C3	1.425	-1.734
C4	0.295	-2.555
C5	-0.982	-1.989
C6	-1.132	-0.604
C7	-0.100	1.707
O8	0.843	2.470
O9	-1.390	2.154
H10	2.144	0.306
H11	2.418	-2.174
H12	0.409	-3.636
H13	-1.860	-2.628
H14	-2.122	-0.161
H15	-1.330	3.123

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4023	2.4208	2.7939	2.4204	1.4025	1.4869	2.3997	2.3798	2.1457	3.4046	3.8804	3.4043	2.1562	3.1904
C2	1.4023		1.3914	2.4153	2.7933	2.4257	2.4766	2.8532	3.6608	1.0848	2.1497	3.3992	3.8794	3.4068	4.3442
C3	2.4208	1.3914		1.3973	2.4204	2.7959	3.7633	4.2434	4.8005	2.1624	1.0861	2.1564	3.4049	3.8798	5.5837
C4	2.7939	2.4153	1.3973		1.3964	2.4173	4.2801	5.0548	5.0022	3.4066	2.1574	1.0865	2.1562	3.4015	5.9062
C5	2.4204	2.7933	2.4204	1.3964		1.3932	3.7996	4.8180	4.1640	3.8779	3.4049	2.1553	1.0861	2.1543	5.1243
C6	1.4025	2.4257	2.7959	2.4173	1.3932		2.5310	3.6542	2.7709	3.4006	3.8820	3.4009	2.1506	1.0839	3.7327
C7	1.4869	2.4766	3.7633	4.2801	3.7996	2.5310		1.2135	1.3656	2.6456	4.6257	5.3666	4.6784	2.7525	1.8757
O8	2.3997	2.8532	4.2434	5.0548	4.8180	3.6542	1.2135		2.2557	2.5248	4.9030	6.1208	5.7703	3.9641	2.2691
O9	2.3798	3.6608	4.8005	5.0022	4.1640	2.7709	1.3656	2.2557		3.9887	5.7651	6.0634	4.8057	2.4288	0.9705
H10	2.1457	1.0848	2.1624	3.4066	3.8779	3.4006	2.6456	2.5248	3.9887		2.4943	4.3064	4.9640	4.2913	4.4727
H11	3.4046	2.1497	1.0861	2.1574	3.4049	3.8820	4.6257	4.9030	5.7651	2.4943		2.4848	4.3024	4.9658	6.4885
H12	3.8804	3.3992	2.1564	1.0865	2.1553	3.4009	5.3666	6.1208	6.0634	4.3064	2.4848		2.4830	4.2984	6.9790
H13	3.4043	3.8794	3.4049	2.1562	1.0861	2.1506	4.6784	5.7703	4.8057	4.9640	4.3024	2.4830		2.4805	5.7757
H14	2.1562	3.4068	3.8798	3.4015	2.1543	1.0839	2.7525	3.9641	2.4288	4.2913	4.9658	4.2984	2.4805		3.3788
H15	3.1904	4.3442	5.5837	5.9062	5.1243	3.7327	1.8757	2.2691	0.9705	4.4727	6.4885	6.9790	5.7757	3.3788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.102	C1	C2	H10	118.681
C1	C6	C5	119.888	C1	C6	H14	119.784
C1	C7	O8	125.062	C1	C7	O9	113.518
C2	C1	C6	119.748	C2	C1	C7	117.913
C2	C3	C4	120.026	C2	C3	H11	119.904
C3	C2	H10	121.216	C3	C4	C5	120.064
C3	C4	H12	119.994	C4	C3	H11	120.070
C4	C5	C6	120.172	C4	C5	H13	120.018
C5	C4	H12	119.943	C5	C6	H14	120.327
C6	C1	C7	122.339	C6	C5	H13	119.810
C7	O9	H15	105.757	O8	C7	O9	121.420

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.629
2	C	-0.292
3	C	0.015
4	C	-0.216
5	C	-0.059
6	C	-0.407
7	C	0.840
8	O	-0.765
9	O	-0.541
10	H	0.126
11	H	0.103
12	H	0.102
13	H	0.103
14	H	0.108
15	H	0.252

	x	y	z	Total
	-1.154	-1.771	0.000	2.114
CHELPG
AIM
ESP

	x	y	z
x	14.727	-0.379	0.000
y	-0.379	18.613	0.000
z	0.000	0.000	7.914

<r²>	331.161
(<r²>)^1/2	18.198

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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