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	-306.554463
Energy at 298.15K	-306.561107
HF Energy	-305.584628
Nuclear repulsion energy	269.335751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3832	3650	63.14
2	A'	3250	3096	5.33
3	A'	3244	3090	12.61
4	A'	3230	3076	12.95
5	A'	3220	3067	0.11
6	A'	3200	3048	11.52
7	A'	1673	1594	47.10
8	A'	1657	1579	27.58
9	A'	1534	1461	60.57
10	A'	1500	1429	20.86
11	A'	1484	1413	19.06
12	A'	1354	1290	22.81
13	A'	1308	1245	72.70
14	A'	1214	1156	133.72
15	A'	1182	1126	5.12
16	A'	1167	1112	1.65
17	A'	1091	1039	12.25
18	A'	1045	996	4.50
19	A'	1009	961	0.22
20	A'	827	788	18.10
21	A'	619	590	0.35
22	A'	526	501	0.81
23	A'	400	381	9.64
24	A"	947	902	0.00
25	A"	937	893	0.20
26	A"	872	831	3.30
27	A"	823	784	0.01
28	A"	747	712	71.92
29	A"	633	603	3.99
30	A"	505	481	8.49
31	A"	410	390	0.84
32	A"	333	317	107.44
33	A"	229	218	0.67

Atom	x (Å)	y (Å)
C1	0.000	0.951
C2	-1.212	0.237
C3	-1.199	-1.168
C4	0.018	-1.868
C5	1.227	-1.148
C6	1.222	0.254
O7	0.059	2.320
H8	-0.853	2.646
H9	-2.166	0.778
H10	-2.149	-1.714
H11	0.026	-2.962
H12	2.183	-1.681
H13	2.153	0.829

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4064	2.4352	2.8192	2.4314	1.4067	1.3701	1.8974	2.1726	3.4231	3.9134	3.4198	2.1562
C2	1.4064		1.4053	2.4376	2.8039	2.4333	2.4399	2.4358	1.0972	2.1638	3.4299	3.8990	3.4160
C3	2.4352	1.4053		1.4038	2.4256	2.8077	3.7082	3.8302	2.1737	1.0950	2.1721	3.4208	3.9017
C4	2.8192	2.4376	1.4038		1.4066	2.4396	4.1882	4.5973	3.4311	2.1722	1.0942	2.1732	3.4395
C5	2.4314	2.8039	2.4256	1.4066		1.4021	3.6595	4.3267	3.9012	3.4222	2.1753	1.0951	2.1833
C6	1.4067	2.4333	2.8077	2.4396	1.4021		2.3709	3.1665	3.4278	3.9027	3.4312	2.1607	1.0942
O7	1.3701	2.4399	3.7082	4.1882	3.6595	2.3709		0.9682	2.7064	4.5981	5.2822	4.5301	2.5706
H8	1.8974	2.4358	3.8302	4.5973	4.3267	3.1665	0.9682		2.2828	4.5481	5.6767	5.2861	3.5123
H9	2.1726	1.0972	2.1737	3.4311	3.9012	3.4278	2.7064	2.2828		2.4921	4.3354	4.9962	4.3187
H10	3.4231	2.1638	1.0950	2.1722	3.4222	3.9027	4.5981	4.5481	2.4921		2.5076	4.3320	4.9966
H11	3.9134	3.4299	2.1721	1.0942	2.1753	3.4312	5.2822	5.6767	4.3354	2.5076		2.5090	4.3469
H12	3.4198	3.8990	3.4208	2.1732	1.0951	2.1607	4.5301	5.2861	4.9962	4.3320	2.5090		2.5102
H13	2.1562	3.4160	3.9017	3.4395	2.1833	1.0942	2.5706	3.5123	4.3187	4.9966	4.3469	2.5102

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.016	C1	C2	H9	119.890
C1	C6	C5	119.906	C1	C6	H13	118.589
C1	O7	H8	107.223	C2	C1	C6	119.761
C2	C1	O7	122.986	C2	C3	C4	120.402
C2	C3	H10	119.347	C3	C2	H9	120.093
C3	C4	C5	119.329	C3	C4	H11	120.303
C4	C3	H10	120.251	C4	C5	C6	120.585
C4	C5	H12	120.102	C5	C4	H11	120.367
C5	C6	H13	121.505	C6	C1	O7	117.253
C6	C5	H12	119.313

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: MP2/cc-pVDZ

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 C6H5OH (phenol)

using model chemistry: MP2/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅OH (phenol)