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	-307.388569
Energy at 298.15K	-307.395335
Nuclear repulsion energy	271.637152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3823	3626	48.80
2	A'	3250	3082	5.41
3	A'	3243	3075	20.64
4	A'	3227	3061	20.04
5	A'	3219	3052	0.47
6	A'	3197	3032	16.37
7	A'	1698	1610	50.17
8	A'	1684	1597	37.24
9	A'	1566	1485	59.08
10	A'	1533	1453	31.53
11	A'	1404	1331	30.33
12	A'	1381	1309	13.98
13	A'	1331	1262	78.64
14	A'	1222	1159	141.24
15	A'	1208	1146	4.63
16	A'	1193	1132	6.16
17	A'	1114	1057	11.96
18	A'	1065	1010	4.63
19	A'	1020	968	0.74
20	A'	843	800	17.09
21	A'	633	600	0.36
22	A'	537	509	1.01
23	A'	409	387	10.61
24	A"	991	940	0.19
25	A"	964	914	0.10
26	A"	894	847	7.35
27	A"	831	788	0.02
28	A"	769	729	64.44
29	A"	705	669	14.75
30	A"	521	494	7.92
31	A"	423	401	0.20
32	A"	366	347	126.86
33	A"	235	223	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.940
C2	-1.202	0.233
C3	-1.185	-1.159
C4	0.021	-1.852
C5	1.217	-1.136
C6	1.214	0.253
O7	0.051	2.299
H8	-0.850	2.645
H9	-2.148	0.769
H10	-2.126	-1.701
H11	0.030	-2.936
H12	2.165	-1.664
H13	2.137	0.822

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.3949	2.4109	2.7921	2.4064	1.3954	1.3598	1.9052	2.1553	3.3905	3.8766	3.3870	2.1405
C2	1.3949		1.3918	2.4165	2.7791	2.4164	2.4166	2.4380	1.0877	2.1430	3.4000	3.8647	3.3909
C3	2.4109	1.3918		1.3907	2.4022	2.7841	3.6725	3.8189	2.1550	1.0855	2.1530	3.3882	3.8683
C4	2.7921	2.4165	1.3907		1.3940	2.4193	4.1509	4.5804	3.4017	2.1519	1.0846	2.1524	3.4099
C5	2.4064	2.7791	2.4022	1.3940		1.3886	3.6275	4.3092	3.8668	3.3901	2.1563	1.0855	2.1633
C6	1.3954	2.4164	2.7841	2.4193	1.3886		2.3540	3.1602	3.4021	3.8696	3.4017	2.1399	1.0843
O7	1.3598	2.4166	3.6725	4.1509	3.6275	2.3540		0.9654	2.6793	4.5540	5.2354	4.4921	2.5565
H8	1.9052	2.4380	3.8189	4.5804	4.3092	3.1602	0.9654		2.2815	4.5294	5.6504	5.2597	3.5001
H9	2.1553	1.0877	2.1550	3.4017	3.8668	3.4021	2.6793	2.2815		2.4698	4.2980	4.9523	4.2860
H10	3.3905	2.1430	1.0855	2.1519	3.3901	3.8696	4.5540	4.5294	2.4698		2.4848	4.2910	4.9537
H11	3.8766	3.4000	2.1530	1.0846	2.1563	3.4017	5.2354	5.6504	4.2980	2.4848		2.4849	4.3085
H12	3.3870	3.8647	3.3882	2.1524	1.0855	2.1399	4.4921	5.2597	4.9523	4.2910	2.4849		2.4864
H13	2.1405	3.3909	3.8683	3.4099	2.1633	1.0843	2.5565	3.5001	4.2860	4.9537	4.3085	2.4864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.796	C1	C2	H9	119.984
C1	C6	C5	119.624	C1	C6	H13	118.821
C1	O7	H8	108.861	C2	C1	C6	119.995
C2	C1	O7	122.626	C2	C3	C4	120.557
C2	C3	H10	119.257	C3	C2	H9	120.220
C3	C4	C5	119.233	C3	C4	H11	120.367
C4	C3	H10	120.186	C4	C5	C6	120.795
C4	C5	H12	119.962	C5	C4	H11	120.401
C5	C6	H13	121.555	C6	C1	O7	117.380
C6	C5	H12	119.243

All results from a given calculation for C₆H₅OH (phenol)

using model chemistry: mPW1PW91/6-31G*

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	0.349
2	C	-0.236
3	C	-0.172
4	C	-0.177
5	C	-0.173
6	C	-0.198
7	O	-0.659
8	H	0.423
9	H	0.157
10	H	0.169
11	H	0.166
12	H	0.170
13	H	0.180

	x	y	z	Total
	-1.374	0.042	0.000	1.375
CHELPG
AIM
ESP

	x	y	z
x	10.805	-0.245	0.000
y	-0.245	11.928	-0.000
z	0.000	-0.000	3.416

<r²>	185.064
(<r²>)^1/2	13.604

All results from a given calculation for C6H5OH (phenol)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₅OH (phenol)