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	-232.343884
Energy at 298.15K	-232.353581
Nuclear repulsion energy	184.824043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3771	3608	9.27
2	A	3149	3013	59.91
3	A	3131	2996	21.28
4	A	3096	2962	17.94
5	A	3089	2955	29.90
6	A	3064	2932	19.52
7	A	1537	1470	7.45
8	A	1510	1445	5.69
9	A	1453	1390	72.68
10	A	1354	1295	0.97
11	A	1281	1225	23.35
12	A	1228	1175	0.05
13	A	1167	1117	123.91
14	A	1094	1047	43.79
15	A	998	955	9.68
16	A	917	877	1.42
17	A	765	732	3.54
18	A	610	584	2.65
19	A	458	438	4.65
20	A	183	175	1.81
21	A	3130	2995	37.31
22	A	3060	2927	40.10
23	A	1496	1431	1.34
24	A	1309	1253	0.74
25	A	1264	1210	0.78
26	A	1256	1201	0.11
27	A	1199	1147	0.00
28	A	1055	1009	9.97
29	A	952	911	6.50
30	A	938	898	0.43
31	A	793	759	1.05
32	A	404	387	57.01
33	A	317	303	64.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.111	0.660	0.000
C2	0.111	-0.448	1.079
C3	0.111	-0.448	-1.079
C4	0.665	-1.408	0.000
O5	-0.867	1.665	0.000
H6	1.071	1.188	0.000
H7	0.686	-0.286	1.997
H8	-0.918	-0.717	1.352
H9	0.686	-0.286	-1.997
H10	-0.918	-0.717	-1.352
H11	1.760	-1.427	0.000
H12	0.299	-2.438	0.000
H13	-1.730	1.227	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5469	1.5469	2.1407	1.4022	1.0954	2.2828	2.1873	2.2828	2.1873	2.6601	3.1038	1.9271
C2	1.5469		2.1587	1.5469	2.5664	2.1824	1.0947	1.0981	3.1334	2.6540	2.2006	2.2716	2.7137
C3	1.5469	2.1587		1.5469	2.5664	2.1824	3.1334	2.6540	1.0947	1.0981	2.2006	2.2716	2.7137
C4	2.1407	1.5469	1.5469		3.4334	2.6272	2.2904	2.1934	2.2904	2.1934	1.0950	1.0936	3.5614
O5	1.4022	2.5664	2.5664	3.4334		1.9957	3.1942	2.7397	3.1942	2.7397	4.0574	4.2654	0.9682
H6	1.0954	2.1824	2.1824	2.6272	1.9957		2.5111	3.0682	2.5111	3.0682	2.7045	3.7074	2.8018
H7	2.2828	1.0947	3.1334	2.2904	3.1942	2.5111		1.7818	3.9931	3.7381	2.5382	2.9613	3.4808
H8	2.1873	1.0981	2.6540	2.1934	2.7397	3.0682	1.7818		3.7381	2.7044	3.0828	2.5039	2.5041
H9	2.2828	3.1334	1.0947	2.2904	3.1942	2.5111	3.9931	3.7381		1.7818	2.5382	2.9613	3.4808
H10	2.1873	2.6540	1.0981	2.1934	2.7397	3.0682	3.7381	2.7044	1.7818		3.0828	2.5039	2.5041
H11	2.6601	2.2006	2.2006	1.0950	4.0574	2.7045	2.5382	3.0828	2.5382	3.0828		1.7769	4.3854
H12	3.1038	2.2716	2.2716	1.0936	4.2654	3.7074	2.9613	2.5039	2.9613	2.5039	1.7769		4.1897
H13	1.9271	2.7137	2.7137	3.5614	0.9682	2.8018	3.4808	2.5041	3.4808	2.5041	4.3854	4.1897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.568	C1	C2	H7	118.575
C1	C2	H8	110.423	C1	C3	C4	87.568
C1	C3	H9	118.575	C1	C3	H10	110.423
C1	O5	H13	107.357	C2	C1	C3	88.491
C2	C1	O5	120.889	C2	C1	H6	110.194
C2	C4	C3	88.496	C2	C4	H11	111.664
C2	C4	H12	117.676	C3	C1	O5	120.889
C3	C1	H6	110.194	C3	C4	H11	111.664
C3	C4	H12	117.676	C4	C2	H7	119.246
C4	C2	H8	110.909	C4	C3	H9	119.246
C4	C3	H10	110.909	O5	C1	H6	105.414
H7	C2	H8	108.693	H9	C3	H10	108.693
H11	C4	H12	108.558

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	0.117	0.052
2	C	-0.350	0.021
3	C	-0.350	0.001
4	C	-0.338	0.078
5	O	-0.625	0.063
6	H	0.166	-0.243
7	H	0.169	-0.032
8	H	0.154	0.325
9	H	0.169	0.078
10	H	0.154	0.090
11	H	0.171	-0.223
12	H	0.168	0.385
13	H	0.395	-0.595

	x	y	z	Total
	-0.374	-1.574	0.000	1.618
CHELPG
AIM
ESP	-0.140	1.214	0.836	1.481

	x	y	z
x	6.566	-0.322	0.000
y	-0.322	6.515	0.000
z	0.000	0.000	6.360

<r²>	108.967
(<r²>)^1/2	10.439

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)