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	-232.978375
Energy at 298.15K	-232.989651
HF Energy	-232.174338
Nuclear repulsion energy	193.693473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3846	3612	19.05
2	A	3232	3036	22.68
3	A	3228	3032	16.09
4	A	3210	3015	38.70
5	A	3204	3009	30.82
6	A	3158	2966	29.02
7	A	3141	2950	13.98
8	A	3121	2932	26.91
9	A	3109	2920	21.92
10	A	3094	2906	22.17
11	A	1553	1459	7.29
12	A	1545	1451	14.14
13	A	1543	1449	1.00
14	A	1539	1446	4.97
15	A	1524	1432	0.45
16	A	1457	1369	2.30
17	A	1451	1363	18.87
18	A	1435	1347	5.14
19	A	1428	1341	29.39
20	A	1359	1277	1.12
21	A	1354	1272	5.00
22	A	1283	1205	4.18
23	A	1219	1145	12.92
24	A	1173	1102	15.21
25	A	1105	1038	67.51
26	A	1080	1015	1.08
27	A	1030	968	19.55
28	A	1003	942	10.76
29	A	949	892	17.06
30	A	843	791	8.23
31	A	794	745	0.84
32	A	507	476	10.80
33	A	471	442	8.21
34	A	384	361	7.04
35	A	275	258	89.30
36	A	263	247	17.64
37	A	241	227	25.35
38	A	226	212	1.41
39	A	121	113	0.30

Atom	x (Å)	y (Å)	z (Å)
O1	-0.523	1.409	0.056
H2	-0.712	1.440	1.004
C3	-1.787	-0.669	-0.009
H4	-1.935	-0.712	1.072
H5	-1.789	-1.690	-0.389
C6	-0.476	0.026	-0.334
H7	-0.345	0.070	-1.417
C8	0.725	-0.678	0.283
H9	0.705	-1.727	-0.022
H10	0.606	-0.669	1.372
C11	2.055	-0.046	-0.105
H12	2.202	-0.097	-1.184
H13	2.084	1.001	0.187
H14	2.887	-0.561	0.372
H15	-2.620	-0.128	-0.452

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9673	2.4328	2.7427	3.3770	1.4371	1.9981	2.4424	3.3685	2.7066	2.9650	3.3519	2.6423	3.9516	2.6489
H2	0.9673		2.5748	2.4761	3.5914	1.9606	2.8056	2.6589	3.6177	2.5141	3.3309	3.9552	2.9458	4.1666	2.8670
C3	2.4328	2.5748		1.0916	1.0896	1.5190	2.1466	2.5291	2.7068	2.7632	3.8934	4.1980	4.2203	4.6910	1.0879
H4	2.7427	2.4761	1.0916		1.7639	2.1562	3.0550	2.7749	3.0322	2.5597	4.2131	4.7525	4.4576	4.8753	1.7694
H5	3.3770	3.5914	1.0896	1.7639		2.1619	2.4984	2.7926	2.5208	3.1435	4.1906	4.3708	4.7513	4.8704	1.7709
C6	1.4371	1.9606	1.5190	2.1562	2.1619		1.0917	1.5232	2.1366	2.1365	2.5424	2.8129	2.7883	3.4865	2.1532
H7	1.9981	2.8056	2.1466	3.0550	2.4984	1.0917		2.1436	2.5052	3.0376	2.7371	2.5632	3.0555	3.7474	2.4799
C8	2.4424	2.6589	2.5291	2.7749	2.7926	1.5232	2.1436		1.0928	1.0949	1.5228	2.1618	2.1619	2.1670	3.4694
H9	3.3685	3.6177	2.7068	3.0322	2.5208	2.1366	2.5052	1.0928		1.7526	2.1578	2.5002	3.0639	2.5054	3.7145
H10	2.7066	2.5141	2.7632	2.5597	3.1435	2.1365	3.0376	1.0949	1.7526		2.1607	3.0671	2.5250	2.4929	3.7458
C11	2.9650	3.3309	3.8934	4.2131	4.1906	2.5424	2.7371	1.5228	2.1578	2.1607		1.0899	1.0873	1.0890	4.6891
H12	3.3519	3.9552	4.1980	4.7525	4.3708	2.8129	2.5632	2.1618	2.5002	3.0671	1.0899		1.7603	1.7621	4.8783
H13	2.6423	2.9458	4.2203	4.4576	4.7513	2.7883	3.0555	2.1619	3.0639	2.5250	1.0873	1.7603		1.7665	4.8799
H14	3.9516	4.1666	4.6910	4.8753	4.8704	3.4865	3.7474	2.1670	2.5054	2.4929	1.0890	1.7621	1.7665		5.5858
H15	2.6489	2.8670	1.0879	1.7694	1.7709	2.1532	2.4799	3.4694	3.7145	3.7458	4.6891	4.8783	4.8799	5.5858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.733	O1	C6	H7	103.548
O1	C6	C8	111.154	H2	O1	C6	107.642
C3	C6	H7	109.528	C3	C6	C8	112.478
H4	C3	H5	107.934	H4	C3	C6	110.291
H4	C3	H15	108.551	H5	C3	C6	110.874
H5	C3	H15	108.843	C6	C3	H15	110.278
C6	C8	H9	108.404	C6	C8	H10	108.271
C6	C8	C11	113.169	H7	C6	C8	109.003
C8	C11	H12	110.575	C8	C11	H13	110.740
C8	C11	H14	111.050	H9	C8	H10	106.473
H9	C8	C11	110.087	H10	C8	C11	110.192
H12	C11	H13	107.899	H12	C11	H14	107.939
H13	C11	H14	108.527

All results from a given calculation for C₄H₁₀O (2-Butanol, (.+/-.)-)

using model chemistry: MP2=FULL/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

All results from a given calculation for C4H10O (2-Butanol, (.+/-.)-)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

All results from a given calculation for C₄H₁₀O (2-Butanol, (.+/-.)-)