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	-305.634692
Energy at 298.15K	-305.641800
Nuclear repulsion energy	273.373878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4187	3804	92.33
2	A'	3356	3049	6.89
3	A'	3348	3042	26.59
4	A'	3332	3028	26.27
5	A'	3322	3018	0.17
6	A'	3305	3002	15.62
7	A'	1794	1630	64.07
8	A'	1784	1620	52.52
9	A'	1656	1505	78.27
10	A'	1622	1474	29.50
11	A'	1481	1345	37.38
12	A'	1390	1263	120.51
13	A'	1364	1240	56.17
14	A'	1287	1169	69.83
15	A'	1275	1158	1.86
16	A'	1183	1074	26.22
17	A'	1167	1060	12.87
18	A'	1114	1012	4.29
19	A'	1078	979	3.63
20	A'	886	805	21.01
21	A'	677	615	0.32
22	A'	573	521	2.01
23	A'	440	400	10.80
24	A"	1102	1001	0.23
25	A"	1086	987	0.02
26	A"	988	898	11.53
27	A"	918	834	0.04
28	A"	843	766	87.06
29	A"	763	693	21.37
30	A"	567	515	12.17
31	A"	460	418	0.45
32	A"	306	278	125.91
33	A"	254	231	5.51

Atom	x (Å)	y (Å)
C1	0.000	0.935
C2	-1.194	0.234
C3	-1.178	-1.153
C4	0.019	-1.843
C5	1.209	-1.130
C6	1.207	0.251
O7	0.048	2.284
H8	-0.819	2.647
H9	-2.132	0.765
H10	-2.110	-1.689
H11	0.028	-2.918
H12	2.148	-1.655
H13	2.123	0.813

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3848	2.3968	2.7783	2.3927	1.3877	1.3505	1.8983	2.1386	3.3672	3.8529	3.3644	2.1264
C2	1.3848		1.3865	2.4055	2.7634	2.4017	2.3977	2.4423	1.0773	2.1300	3.3805	3.8391	3.3674
C3	2.3968	1.3865		1.3818	2.3873	2.7676	3.6492	3.8167	2.1412	1.0757	2.1379	3.3640	3.8418
C4	2.7783	2.4055	1.3818		1.3879	2.4080	4.1279	4.5682	3.3802	2.1346	1.0747	2.1380	3.3888
C5	2.3927	2.7634	2.3873	1.3879		1.3806	3.6062	4.2873	3.8407	3.3663	2.1432	1.0757	2.1469
C6	1.3877	2.4017	2.7676	2.4080	1.3806		2.3408	3.1385	3.3785	3.8432	3.3813	2.1249	1.0743
O7	1.3505	2.3977	3.6492	4.1279	3.6062	2.3408		0.9404	2.6576	4.5220	5.2025	4.4637	2.5435
H8	1.8983	2.4423	3.8167	4.5682	4.2873	3.1385	0.9404		2.2951	4.5244	5.6294	5.2260	3.4672
H9	2.1386	1.0773	2.1412	3.3802	3.8407	3.3785	2.6576	2.2951		2.4537	4.2690	4.9164	4.2550
H10	3.3672	2.1300	1.0757	2.1346	3.3663	3.8432	4.5220	4.5244	2.4537		2.4661	4.2588	4.9174
H11	3.8529	3.3805	2.1379	1.0747	2.1432	3.3813	5.2025	5.6294	4.2690	2.4661		2.4686	4.2790
H12	3.3644	3.8391	3.3640	2.1380	1.0757	2.1249	4.4637	5.2260	4.9164	4.2588	2.4686		2.4674
H13	2.1264	3.3674	3.8418	3.3888	2.1469	1.0743	2.5435	3.4672	4.2550	4.9174	4.2790	2.4674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.737	C1	C2	H9	120.082
C1	C6	C5	119.605	C1	C6	H13	118.917
C1	O7	H8	110.645	C2	C1	C6	120.058
C2	C1	O7	122.459	C2	C3	C4	120.669
C2	C3	H10	119.245	C3	C2	H9	120.181
C3	C4	C5	119.066	C3	C4	H11	120.478
C4	C3	H10	120.086	C4	C5	C6	120.865
C4	C5	H12	119.878	C5	C4	H11	120.456
C5	C6	H13	121.477	C6	C1	O7	117.483
C6	C5	H12	119.257

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: HF/6-311G**

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	0.253
2	C	-0.159
3	C	-0.079
4	C	-0.127
5	C	-0.073
6	C	-0.122
7	O	-0.453
8	H	0.258
9	H	0.092
10	H	0.100
11	H	0.096
12	H	0.101
13	H	0.112

	x	y	z	Total
	-1.396	-0.179	0.000	1.407
CHELPG
AIM
ESP

	x	y	z
x	10.783	-0.205	0.000
y	-0.205	11.503	0.000
z	0.000	0.000	4.417

<r²>	183.931
(<r²>)^1/2	13.562

All results from a given calculation for C6H5OH (phenol)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₆H₅OH (phenol)