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	-231.845469
Energy at 298.15K	-231.855222
HF Energy	-230.977408
Nuclear repulsion energy	187.793448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3866	3652	28.72
2	A	3223	3044	24.35
3	A	3207	3029	4.98
4	A	3188	3011	13.81
5	A	3148	2973	21.14
6	A	3136	2962	20.03
7	A	3120	2947	31.95
8	A	3086	2915	59.40
9	A	1523	1438	2.10
10	A	1496	1413	1.96
11	A	1483	1400	2.65
12	A	1433	1354	6.60
13	A	1354	1279	39.21
14	A	1300	1228	5.17
15	A	1286	1215	6.40
16	A	1269	1198	0.64
17	A	1262	1191	15.75
18	A	1246	1177	24.17
19	A	1183	1118	22.93
20	A	1172	1107	1.05
21	A	1087	1026	12.78
22	A	1056	997	21.43
23	A	968	914	12.38
24	A	961	908	6.62
25	A	942	889	4.30
26	A	909	858	7.14
27	A	883	834	3.02
28	A	771	728	0.70
29	A	675	638	1.47
30	A	405	383	9.89
31	A	393	372	12.50
32	A	332	314	102.21
33	A	186	176	0.32

Atom	x (Å)	y (Å)	z (Å)
H1	-0.948	0.011	-1.603
H2	-2.346	0.035	-0.503
C3	-1.259	0.018	-0.560
H4	-1.010	1.370	1.154
H5	-0.123	1.977	-0.266
C6	-0.474	1.080	0.248
H7	1.037	-0.017	1.546
C8	0.577	-0.013	0.552
H9	-1.046	-1.342	1.153
H10	-0.159	-1.961	-0.267
C11	-0.503	-1.065	0.249
H12	2.081	0.694	-0.428
O13	1.558	-0.111	-0.465

	H1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	O13
H1		1.7792	1.0887	3.0739	2.5161	2.1896	3.7224	2.6400	3.0722	2.5097	2.1877	3.3201	2.7549
H2	1.7792		1.0892	2.5121	2.9614	2.2724	3.9557	3.1083	2.5162	2.9706	2.2749	4.4769	3.9072
C3	1.0887	1.0892		2.1964	2.2833	1.5484	3.1152	2.1462	2.1975	2.2830	1.5487	3.4102	2.8212
H4	3.0739	2.5121	2.1964		1.7814	1.0919	2.5034	2.1893	2.7117	3.7199	2.6468	3.5378	3.3779
H5	2.5161	2.9614	2.2833	1.7814		1.0914	2.9331	2.2620	3.7258	3.9382	3.1086	2.5550	2.6877
C6	2.1896	2.2724	1.5484	1.0919	1.0914		2.2738	1.5463	2.6486	3.1010	2.1459	2.6708	2.4609
H7	3.7224	3.9557	3.1152	2.5034	2.9331	2.2738		1.0954	2.4997	2.9153	2.2699	2.3436	2.0797
C8	2.6400	3.1083	2.1462	2.1893	2.2620	1.5463	1.0954		2.1824	2.2382	1.5381	1.9293	1.4164
H9	3.0722	2.5162	2.1975	2.7117	3.7258	2.6486	2.4997	2.1824		1.7852	1.0909	4.0528	3.3037
H10	2.5097	2.9706	2.2830	3.7199	3.9382	3.1010	2.9153	2.2382	1.7852		1.0893	3.4782	2.5320
C11	2.1877	2.2749	1.5487	2.6468	3.1086	2.1459	2.2699	1.5381	1.0909	1.0893		3.1984	2.3803
H12	3.3201	4.4769	3.4102	3.5378	2.5550	2.6708	2.3436	1.9293	4.0528	3.4782	3.1984		0.9612
O13	2.7549	3.9072	2.8212	3.3779	2.6877	2.4609	2.0797	1.4164	3.3037	2.5320	2.3803	0.9612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	89.823	C1	C2	H7	69.382
C1	C2	H8	58.024	C1	C3	C4	135.983
C1	C3	H9	135.696	C1	C3	H10	88.860
C1	O5	H13	63.830	C2	C1	C3	35.230
C2	C1	O5	85.349	C2	C1	H6	68.969
C2	C4	C3	25.640	C2	C4	H11	52.253
C2	C4	H12	93.923	C3	C1	O5	65.146
C3	C1	H6	41.293	C3	C4	H11	35.791
C3	C4	H12	68.442	C4	C2	H7	37.859
C4	C2	H8	44.287	C4	C3	H9	76.217
C4	C3	H10	112.274	O5	C1	H6	25.634
H7	C2	H8	11.358	H9	C3	H10	46.913
H11	C4	H12	60.256

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: MP2/6-31G(2df,p)

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

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)