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	-231.114099
Energy at 298.15K	-231.123735
Nuclear repulsion energy	184.339993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3527	3455	3.68
2	A	3102	3039	36.64
3	A	3088	3025	10.17
4	A	3040	2978	15.89
5	A	3029	2968	21.13
6	A	2995	2935	19.58
7	A	1482	1452	9.18
8	A	1468	1438	12.62
9	A	1371	1343	36.85
10	A	1315	1288	1.97
11	A	1237	1212	39.62
12	A	1200	1175	0.91
13	A	1146	1122	70.11
14	A	1053	1032	92.53
15	A	986	966	25.06
16	A	910	891	3.68
17	A	757	742	6.27
18	A	602	590	3.01
19	A	446	437	6.85
20	A	183	180	2.89
21	A	3087	3024	30.03
22	A	2991	2931	21.39
23	A	1447	1417	9.38
24	A	1265	1240	0.13
25	A	1242	1217	0.73
26	A	1213	1188	0.44
27	A	1166	1142	0.01
28	A	1037	1016	14.68
29	A	943	924	4.79
30	A	931	912	6.43
31	A	786	770	2.01
32	A	399	391	91.97
33	A	308	302	69.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.114	0.655	0.000
C2	0.114	-0.451	1.077
C3	0.114	-0.451	-1.077
C4	0.677	-1.404	0.000
O5	-0.877	1.665	0.000
H6	1.075	1.197	0.000
H7	0.679	-0.285	2.007
H8	-0.929	-0.721	1.334
H9	0.679	-0.285	-2.007
H10	-0.929	-0.721	-1.334
H11	1.780	-1.407	0.000
H12	0.323	-2.446	0.000
H13	-1.772	1.244	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5434	1.5434	2.1347	1.4152	1.1038	2.2873	2.1820	2.2873	2.1820	2.6514	3.1082	1.9757
C2	1.5434		2.1537	1.5445	2.5727	2.1908	1.1011	1.1079	3.1399	2.6404	2.2027	2.2771	2.7545
C3	1.5434	2.1537		1.5445	2.5727	2.1908	3.1399	2.6404	1.1011	1.1079	2.2027	2.2771	2.7545
C4	2.1347	1.5445	1.5445		3.4403	2.6318	2.2983	2.1965	2.2983	2.1965	1.1036	1.1004	3.6067
O5	1.4152	2.5727	2.5727	3.4403		2.0079	3.2021	2.7343	3.2021	2.7343	4.0623	4.2829	0.9890
H6	1.1038	2.1908	2.1908	2.6318	2.0079		2.5265	3.0786	2.5265	3.0786	2.6982	3.7202	2.8477
H7	2.2873	1.1011	3.1399	2.2983	3.2021	2.5265		1.7973	4.0146	3.7335	2.5499	2.9710	3.5175
H8	2.1820	1.1079	2.6404	2.1965	2.7343	3.0786	1.7973		3.7335	2.6674	3.0970	2.5144	2.5200
H9	2.2873	3.1399	1.1011	2.2983	3.2021	2.5265	4.0146	3.7335		1.7973	2.5499	2.9710	3.5175
H10	2.1820	2.6404	1.1079	2.1965	2.7343	3.0786	3.7335	2.6674	1.7973		3.0970	2.5144	2.5200
H11	2.6514	2.2027	2.2027	1.1036	4.0623	2.6982	2.5499	3.0970	2.5499	3.0970		1.7897	4.4325
H12	3.1082	2.2771	2.2771	1.1004	4.2829	3.7202	2.9710	2.5144	2.9710	2.5144	1.7897		4.2432
H13	1.9757	2.7545	2.7545	3.6067	0.9890	2.8477	3.5175	2.5200	3.5175	2.5200	4.4325	4.2432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.467	C1	C2	H7	118.798
C1	C2	H8	109.678	C1	C3	C4	87.467
C1	C3	H9	118.798	C1	C3	H10	109.678
C1	O5	H13	109.241	C2	C1	C3	88.487
C2	C1	O5	120.752	C2	C1	H6	110.607
C2	C4	C3	88.403	C2	C4	H11	111.479
C2	C4	H12	117.865	C3	C1	O5	120.752
C3	C1	H6	110.607	C3	C4	H11	111.479
C3	C4	H12	117.865	C4	C2	H7	119.673
C4	C2	H8	110.734	C4	C3	H9	119.673
C4	C3	H10	110.734	O5	C1	H6	105.033
H7	C2	H8	108.905	H9	C3	H10	108.905
H11	C4	H12	108.594

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: LSDA/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	0.033
2	C	-0.330
3	C	-0.330
4	C	-0.322
5	O	-0.564
6	H	0.179
7	H	0.169
8	H	0.151
9	H	0.169
10	H	0.151
11	H	0.172
12	H	0.165
13	H	0.358

	x	y	z	Total
	-0.405	-1.869	0.000	1.913
CHELPG
AIM
ESP

	x	y	z
x	6.840	-0.345	0.000
y	-0.345	6.546	0.000
z	0.000	0.000	6.277

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)