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	-232.368575
Energy at 298.15K	-232.378251
Nuclear repulsion energy	184.777378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3848	3695	18.10
2	A	3145	3019	56.90
3	A	3127	3002	21.00
4	A	3094	2971	13.45
5	A	3082	2959	32.38
6	A	3060	2938	20.02
7	A	1514	1453	8.19
8	A	1486	1427	5.87
9	A	1428	1371	63.91
10	A	1323	1270	2.52
11	A	1269	1218	26.07
12	A	1211	1162	0.04
13	A	1152	1106	133.53
14	A	1080	1037	43.30
15	A	990	950	11.71
16	A	912	875	1.93
17	A	761	731	4.20
18	A	607	583	3.11
19	A	458	440	4.89
20	A	180	173	1.89
21	A	3126	3002	36.85
22	A	3056	2934	45.05
23	A	1473	1414	2.80
24	A	1294	1243	0.08
25	A	1252	1202	0.51
26	A	1243	1193	0.34
27	A	1190	1143	0.08
28	A	1052	1010	8.81
29	A	948	910	6.28
30	A	932	895	0.00
31	A	790	758	0.94
32	A	400	384	45.11
33	A	303	291	79.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.114	0.659	0.000
C2	0.114	-0.447	1.080
C3	0.114	-0.447	-1.080
C4	0.666	-1.409	0.000
O5	-0.872	1.661	0.000
H6	1.069	1.193	0.000
H7	0.692	-0.281	1.994
H8	-0.914	-0.716	1.356
H9	0.692	-0.281	-1.994
H10	-0.914	-0.716	-1.356
H11	1.760	-1.433	0.000
H12	0.294	-2.437	0.000
H13	-1.739	1.239	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5453	1.5453	2.1398	1.4062	1.0949	2.2790	2.1874	2.2790	2.1874	2.6616	3.1007	1.9415
C2	1.5453		2.1599	1.5481	2.5655	2.1835	1.0941	1.0974	3.1322	2.6576	2.2020	2.2714	2.7275
C3	1.5453	2.1599		1.5481	2.5655	2.1835	3.1322	2.6576	1.0941	1.0974	2.2020	2.2714	2.7275
C4	2.1398	1.5481	1.5481		3.4338	2.6327	2.2908	2.1939	2.2908	2.1939	1.0944	1.0930	3.5766
O5	1.4062	2.5655	2.5655	3.4338		1.9973	3.1931	2.7374	3.1931	2.7374	4.0622	4.2609	0.9646
H6	1.0949	2.1835	2.1835	2.6327	1.9973		2.5083	3.0685	2.5083	3.0685	2.7149	3.7114	2.8089
H7	2.2790	1.0941	3.1322	2.2908	3.1931	2.5083		1.7814	3.9879	3.7403	2.5382	2.9630	3.4923
H8	2.1874	1.0974	2.6576	2.1939	2.7374	3.0685	1.7814		3.7403	2.7124	3.0823	2.5018	2.5183
H9	2.2790	3.1322	1.0941	2.2908	3.1931	2.5083	3.9879	3.7403		1.7814	2.5382	2.9630	3.4923
H10	2.1874	2.6576	1.0974	2.1939	2.7374	3.0685	3.7403	2.7124	1.7814		3.0823	2.5018	2.5183
H11	2.6616	2.2020	2.2020	1.0944	4.0622	2.7149	2.5382	3.0823	2.5382	3.0823		1.7764	4.4023
H12	3.1007	2.2714	2.2714	1.0930	4.2609	3.7114	2.9630	2.5018	2.9630	2.5018	1.7764		4.2004
H13	1.9415	2.7275	2.7275	3.5766	0.9646	2.8089	3.4923	2.5183	3.4923	2.5183	4.4023	4.2004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.535	C1	C2	H7	118.407
C1	C2	H8	110.583	C1	C3	C4	87.535
C1	C3	H9	118.407	C1	C3	H10	110.583
C1	O5	H13	108.518	C2	C1	C3	88.670
C2	C1	O5	120.667	C2	C1	H6	110.427
C2	C4	C3	88.467	C2	C4	H11	111.726
C2	C4	H12	117.602	C3	C1	O5	120.667
C3	C1	H6	110.427	C3	C4	H11	111.726
C3	C4	H12	117.602	C4	C2	H7	119.223
C4	C2	H8	110.908	C4	C3	H9	119.223
C4	C3	H10	110.908	O5	C1	H6	105.308
H7	C2	H8	108.754	H9	C3	H10	108.754
H11	C4	H12	108.603

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B3PW91/6-31+G**

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	0.002
2	C	-0.364
3	C	-0.364
4	C	-0.237
5	O	-0.485
6	H	0.159
7	H	0.162
8	H	0.155
9	H	0.162
10	H	0.155
11	H	0.166
12	H	0.159
13	H	0.331

	x	y	z	Total
	-0.246	-1.785	0.000	1.802
CHELPG
AIM
ESP

	x	y	z
x	7.121	-0.510	0.000
y	-0.510	7.541	0.000
z	0.000	0.000	7.460

<r²>	110.086
(<r²>)^1/2	10.492

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)