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	-233.386261
Energy at 298.15K	-233.397482
HF Energy	-233.386261
Nuclear repulsion energy	193.710000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3783	3595	9.64
2	A	3168	3010	30.51
3	A	3165	3008	12.83
4	A	3148	2992	40.56
5	A	3138	2982	34.46
6	A	3095	2942	26.23
7	A	3079	2926	30.02
8	A	3074	2921	21.48
9	A	3059	2907	17.07
10	A	3036	2885	21.11
11	A	1536	1460	7.21
12	A	1524	1448	13.06
13	A	1522	1446	1.87
14	A	1520	1445	4.86
15	A	1505	1430	0.59
16	A	1447	1375	39.75
17	A	1432	1361	16.45
18	A	1427	1356	10.51
19	A	1412	1341	3.29
20	A	1361	1294	2.08
21	A	1336	1270	4.44
22	A	1276	1213	4.94
23	A	1208	1148	25.21
24	A	1155	1098	22.09
25	A	1111	1056	73.68
26	A	1074	1020	0.50
27	A	1019	968	18.61
28	A	989	940	9.52
29	A	946	899	6.45
30	A	830	789	5.15
31	A	784	745	0.72
32	A	501	476	14.55
33	A	465	442	7.21
34	A	376	358	14.76
35	A	307	292	110.24
36	A	255	243	0.42
37	A	237	225	1.97
38	A	221	210	0.08
39	A	120	114	0.10

Atom	x (Å)	y (Å)	z (Å)
O1	-0.508	1.402	0.058
H2	-0.632	1.417	1.017
C3	-1.797	-0.652	-0.004
H4	-1.944	-0.709	1.083
H5	-1.822	-1.675	-0.395
C6	-0.480	0.037	-0.333
H7	-0.359	0.073	-1.424
C8	0.722	-0.691	0.267
H9	0.701	-1.740	-0.060
H10	0.602	-0.713	1.362
C11	2.052	-0.049	-0.100
H12	2.225	-0.095	-1.181
H13	2.061	1.006	0.191
H14	2.890	-0.553	0.394
H15	-2.636	-0.094	-0.432

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9680	2.4258	2.7512	3.3767	1.4201	1.9954	2.4371	3.3688	2.7220	2.9475	3.3537	2.6036	3.9350	2.6466
H2	0.9680		2.5848	2.4988	3.6019	1.9367	2.7998	2.6158	3.5924	2.4862	3.2566	3.9096	2.8478	4.0836	2.8979
C3	2.4258	2.5848		1.0986	1.0957	1.5223	2.1471	2.5338	2.7257	2.7617	3.8977	4.2280	4.2043	4.7053	1.0942
H4	2.7512	2.4988	1.0986		1.7702	2.1688	3.0672	2.7876	3.0602	2.5612	4.2193	4.7837	4.4473	4.8851	1.7756
H5	3.3767	3.6019	1.0957	1.7702		2.1765	2.5015	2.8070	2.5468	3.1452	4.2127	4.4158	4.7557	4.9084	1.7783
C6	1.4201	1.9367	1.5223	2.1688	2.1765		1.0979	1.5281	2.1514	2.1465	2.5449	2.8384	2.7701	3.4981	2.1617
H7	1.9954	2.7998	2.1471	3.0672	2.5015	1.0979		2.1470	2.5044	3.0497	2.7536	2.6008	3.0551	3.7752	2.4891
C8	2.4371	2.6158	2.5338	2.7876	2.8070	1.5281	2.1470		1.0984	1.1017	1.5224	2.1710	2.1636	2.1766	3.4810
H9	3.3688	3.5924	2.7257	3.0602	2.5468	2.1514	2.5044	1.0984		1.7563	2.1647	2.5073	3.0743	2.5311	3.7394
H10	2.7220	2.4862	2.7617	2.5612	3.1452	2.1465	3.0497	1.1017	1.7563		2.1631	3.0795	2.5407	2.4891	3.7531
C11	2.9475	3.2566	3.8977	4.2193	4.2127	2.5449	2.7536	1.5224	2.1647	2.1631		1.0964	1.0941	1.0951	4.7001
H12	3.3537	3.9096	4.2280	4.7837	4.4158	2.8384	2.6008	2.1710	2.5073	3.0795	1.0964		1.7665	1.7704	4.9183
H13	2.6036	2.8478	4.2043	4.4473	4.7557	2.7701	3.0551	2.1636	3.0743	2.5407	1.0941	1.7665		1.7767	4.8644
H14	3.9350	4.0836	4.7053	4.8851	4.9084	3.4981	3.7752	2.1766	2.5311	2.4891	1.0951	1.7704	1.7767		5.6061
H15	2.6466	2.8979	1.0942	1.7756	1.7783	2.1617	2.4891	3.4810	3.7394	3.7531	4.7001	4.9183	4.8644	5.6061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.016	O1	C6	H7	104.102
O1	C6	C8	111.455	H2	O1	C6	106.861
C3	C6	H7	108.983	C3	C6	C8	112.325
H4	C3	H5	107.555	H4	C3	C6	110.652
H4	C3	H15	108.144	H5	C3	C6	111.440
H5	C3	H15	108.591	C6	C3	H15	110.345
C6	C8	H9	108.892	C6	C8	H10	108.322
C6	C8	C11	113.079	H7	C6	C8	108.578
C8	C11	H12	110.951	C8	C11	H13	110.499
C8	C11	H14	111.479	H9	C8	H10	105.935
H9	C8	C11	110.328	H10	C8	C11	110.014
H12	C11	H13	107.493	H12	C11	H14	107.774
H13	C11	H14	108.503

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

using model chemistry: PBE1PBE/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	O	-0.625
2	H	0.397
3	C	-0.534
4	H	0.157
5	H	0.171
6	C	0.092
7	H	0.168
8	C	-0.331
9	H	0.164
10	H	0.148
11	C	-0.518
12	H	0.169
13	H	0.186
14	H	0.169
15	H	0.188

	x	y	z	Total
	-0.184	-1.230	1.000	1.596
CHELPG
AIM
ESP

	x	y	z
x	7.559	0.064	-0.052
y	0.064	6.680	0.138
z	-0.052	0.138	6.635

<r²>	145.365
(<r²>)^1/2	12.057

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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