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	-419.674823
Energy at 298.15K	-419.681396
HF Energy	-418.348646
Nuclear repulsion energy	404.319095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3793	3563	102.97
2	A	3292	3092	2.79
3	A	3284	3084	6.35
4	A	3275	3075	9.84
5	A	3265	3066	9.37
6	A	3254	3056	0.16
7	A	1798	1689	301.81
8	A	1676	1574	7.57
9	A	1655	1554	6.90
10	A	1550	1456	5.55
11	A	1505	1413	13.80
12	A	1477	1387	1.97
13	A	1390	1306	161.00
14	A	1363	1280	2.33
15	A	1229	1154	41.19
16	A	1213	1139	120.01
17	A	1207	1134	1.88
18	A	1131	1062	35.82
19	A	1105	1038	125.38
20	A	1059	995	22.21
21	A	1020	958	1.48
22	A	923	867	0.11
23	A	912	856	0.30
24	A	889	835	0.50
25	A	845	794	0.21
26	A	780	733	9.33
27	A	760	713	5.53
28	A	708	665	150.55
29	A	632	594	48.10
30	A	628	590	0.17
31	A	574	539	79.60
32	A	499	468	5.94
33	A	409	384	3.39
34	A	385	362	5.44
35	A	373	350	0.80
36	A	350	328	3.49
37	A	218	205	1.35
38	A	133	125	1.01
39	A	31	29	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.219	0.030	-0.005
C2	-0.509	1.226	0.031
C3	-1.902	1.185	0.034
C4	-2.569	-0.043	0.004
C5	-1.839	-1.233	-0.033
C6	-0.444	-1.204	-0.039
C7	1.700	0.122	-0.008
O8	2.338	1.162	-0.079
O9	2.303	-1.096	0.083
H10	0.026	2.165	0.054
H11	-2.467	2.108	0.063
H12	-3.651	-0.072	0.009
H13	-2.355	-2.184	-0.058
H14	0.126	-2.121	-0.070
H15	3.259	-0.922	0.055

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.4003	2.4155	2.7892	2.4143	1.4009	1.4837	2.4041	2.3709	2.1445	3.3961	3.8714	3.3950	2.1539	3.1864
C2	1.4003		1.3934	2.4194	2.7956	2.4311	2.4697	2.8506	3.6475	1.0814	2.1473	3.3993	3.8776	3.4077	4.3375
C3	2.4155	1.3934		1.3979	2.4200	2.7997	3.7558	4.2422	4.7846	2.1627	1.0820	2.1540	3.4004	3.8801	5.5749
C4	2.7892	2.4194	1.3979		1.3972	2.4222	4.2723	5.0543	4.9858	3.4076	2.1538	1.0822	2.1526	3.4045	5.8946
C5	2.4143	2.7956	2.4200	1.3972		1.3949	3.7888	4.8151	4.1455	3.8768	3.4007	2.1531	1.0820	2.1564	5.1078
C6	1.4009	2.4311	2.7997	2.4222	1.3949		2.5205	3.6524	2.7518	3.4026	3.8817	3.4014	2.1474	1.0804	3.7148
C7	1.4837	2.4697	3.7558	4.2723	3.7888	2.5205		1.2228	1.3626	2.6422	4.6161	5.3544	4.6642	2.7402	1.8776
O8	2.4041	2.8506	4.2422	5.0543	4.8151	3.6524	1.2228		2.2647	2.5244	4.8994	6.1160	5.7636	3.9587	2.2824
O9	2.3709	3.6475	4.7846	4.9858	4.1455	2.7518	1.3626	2.2647		3.9781	5.7462	6.0423	4.7849	2.4106	0.9721
H10	2.1445	1.0814	2.1627	3.4076	3.8768	3.4026	2.6422	2.5244	3.9781		2.4931	4.3041	4.9589	4.2889	4.4705
H11	3.3961	2.1473	1.0820	2.1538	3.4007	3.8817	4.6161	4.8994	5.7462	2.4931		2.4812	4.2947	4.9621	6.4780
H12	3.8714	3.3993	2.1540	1.0822	2.1531	3.4014	5.3544	6.1160	6.0423	4.3041	2.4812		2.4791	4.2981	6.9625
H13	3.3950	3.8776	3.4004	2.1526	1.0820	2.1474	4.6642	5.7636	4.7849	4.9589	4.2947	2.4791		2.4817	5.7547
H14	2.1539	3.4077	3.8801	3.4045	2.1564	1.0804	2.7402	3.9587	2.4106	4.2889	4.9621	4.2981	2.4817		3.3565
H15	3.1864	4.3375	5.5749	5.8946	5.1078	3.7148	1.8776	2.2824	0.9721	4.4705	6.4780	6.9625	5.7547	3.3565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.676	C1	C2	H10	119.014
C1	C6	C5	119.434	C1	C6	H14	119.908
C1	C7	O8	125.034	C1	C7	O9	112.744
C2	C1	C6	120.432	C2	C1	C7	117.792
C2	C3	C4	120.168	C2	C3	H11	119.797
C3	C2	H10	121.310	C3	C4	C5	119.946
C3	C4	H12	120.042	C4	C3	H11	120.035
C4	C5	C6	120.343	C4	C5	H13	119.975
C5	C4	H12	120.012	C5	C6	H14	120.658
C6	C1	C7	121.776	C6	C5	H13	119.682
C7	O9	H15	105.852	O8	C7	O9	122.222

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

using model chemistry: MP2=FULL/6-31+G**

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

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

using model chemistry: MP2=FULL/6-31+G**

States and conformations

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