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	-305.482786
Energy at 298.15K	-305.489891
Nuclear repulsion energy	270.987765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4083	3674	77.20
2	A'	3430	3087	7.70
3	A'	3417	3075	34.57
4	A'	3400	3060	37.23
5	A'	3387	3048	1.17
6	A'	3371	3034	15.34
7	A'	1802	1621	51.76
8	A'	1784	1606	40.22
9	A'	1659	1493	59.86
10	A'	1621	1459	20.09
11	A'	1497	1347	18.64
12	A'	1389	1250	8.44
13	A'	1368	1231	73.05
14	A'	1306	1175	19.11
15	A'	1288	1159	51.59
16	A'	1245	1120	136.23
17	A'	1177	1059	29.29
18	A'	1124	1011	7.16
19	A'	1090	981	6.76
20	A'	877	789	27.42
21	A'	688	619	0.45
22	A'	575	517	2.95
23	A'	425	383	15.69
24	A"	1147	1032	1.61
25	A"	1122	1010	0.02
26	A"	1038	934	14.36
27	A"	958	862	0.01
28	A"	873	786	126.14
29	A"	783	705	38.27
30	A"	569	512	18.25
31	A"	467	420	0.43
32	A"	294	265	192.34
33	A"	256	230	13.97

Atom	x (Å)	y (Å)
C1	0.000	0.929
C2	-1.207	0.234
C3	-1.193	-1.163
C4	0.014	-1.858
C5	1.217	-1.144
C6	1.215	0.248
O7	0.059	2.312
H8	-0.785	2.752
H9	-2.141	0.765
H10	-2.122	-1.698
H11	0.022	-2.930
H12	2.151	-1.670
H13	2.126	0.811

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3929	2.4086	2.7878	2.4042	1.3934	1.3838	1.9845	2.1469	3.3779	3.8597	3.3744	2.1290
C2	1.3929		1.3969	2.4226	2.7880	2.4222	2.4333	2.5534	1.0742	2.1384	3.3943	3.8605	3.3822
C3	2.4086	1.3969		1.3934	2.4100	2.7912	3.6937	3.9364	2.1483	1.0725	2.1446	3.3828	3.8616
C4	2.7878	2.4226	1.3934		1.3986	2.4245	4.1706	4.6793	3.3950	2.1425	1.0719	2.1454	3.4037
C5	2.4042	2.7880	2.4100	1.3986		1.3919	3.6448	4.3803	3.8622	3.3847	2.1489	1.0725	2.1563
C6	1.3934	2.4222	2.7912	2.4245	1.3919		2.3659	3.2050	3.3955	3.8636	3.3947	2.1342	1.0707
O7	1.3838	2.4333	3.6937	4.1706	3.6448	2.3659		0.9518	2.6891	4.5654	5.2423	4.4983	2.5540
H8	1.9845	2.5534	3.9364	4.6793	4.3803	3.2050	0.9518		2.4055	4.6474	5.7393	5.3083	3.4983
H9	2.1469	1.0742	2.1483	3.3950	3.8622	3.3955	2.6891	2.4055		2.4638	4.2815	4.9348	4.2665
H10	3.3779	2.1384	1.0725	2.1425	3.3847	3.8636	4.5654	4.6474	2.4638		2.4726	4.2738	4.9340
H11	3.8597	3.3943	2.1446	1.0719	2.1489	3.3947	5.2423	5.7393	4.2815	2.4726		2.4744	4.2924
H12	3.3744	3.8605	3.3828	2.1454	1.0725	2.1342	4.4983	5.3083	4.9348	4.2738	2.4744		2.4815
H13	2.1290	3.3822	3.8616	3.4037	2.1563	1.0707	2.5540	3.4983	4.2665	4.9340	4.2924	2.4815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.390	C1	C2	H9	120.410
C1	C6	C5	119.348	C1	C6	H13	118.958
C1	O7	H8	115.101	C2	C1	C6	120.759
C2	C1	O7	122.403	C2	C3	C4	120.503
C2	C3	H10	119.402	C3	C2	H9	120.201
C3	C4	C5	119.350	C3	C4	H11	120.343
C4	C3	H10	120.095	C4	C5	C6	120.649
C4	C5	H12	119.918	C5	C4	H11	120.307
C5	C6	H13	121.693	C6	C1	O7	116.838
C6	C5	H12	119.432

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: HF/LANL2DZ

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	0.398
2	C	-0.370
3	C	-0.164
4	C	-0.251
5	C	-0.161
6	C	-0.319
7	O	-0.629
8	H	0.402
9	H	0.209
10	H	0.210
11	H	0.217
12	H	0.213
13	H	0.244

	x	y	z	Total
	-1.716	-0.614	0.000	1.822
CHELPG
AIM
ESP

	x	y	z
x	10.348	-0.243	0.000
y	-0.243	11.161	0.000
z	0.000	0.000	3.871

<r²>	187.490
(<r²>)^1/2	13.693

All results from a given calculation for C6H5OH (phenol)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₆H₅OH (phenol)