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	-232.565029
Energy at 298.15K	-232.576134
HF Energy	-232.088313
Nuclear repulsion energy	189.079330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3626	3501	7.52
2	A	3140	3031	39.45
3	A	3136	3027	30.97
4	A	3122	3014	103.02
5	A	3116	3008	16.05
6	A	3100	2992	5.32
7	A	3069	2963	21.97
8	A	3022	2917	27.03
9	A	3013	2908	61.01
10	A	3010	2905	8.12
11	A	1550	1496	8.23
12	A	1538	1485	15.74
13	A	1537	1483	1.48
14	A	1533	1480	7.27
15	A	1516	1463	1.32
16	A	1456	1405	4.18
17	A	1453	1403	14.73
18	A	1423	1374	9.69
19	A	1414	1365	23.54
20	A	1367	1319	1.12
21	A	1344	1297	5.88
22	A	1279	1235	4.41
23	A	1208	1166	7.92
24	A	1151	1111	15.15
25	A	1086	1048	54.89
26	A	1040	1004	1.61
27	A	1024	989	18.92
28	A	999	965	21.69
29	A	899	868	27.06
30	A	838	809	10.70
31	A	767	741	7.51
32	A	488	471	10.27
33	A	451	435	9.42
34	A	366	354	7.34
35	A	293	283	150.89
36	A	248	240	5.18
37	A	227	219	8.20
38	A	205	198	0.70
39	A	112	108	0.22

Atom	x (Å)	y (Å)	z (Å)
O1	-0.549	1.455	0.056
H2	-0.744	1.523	1.021
C3	-1.823	-0.701	-0.018
H4	-1.977	-0.762	1.078
H5	-1.827	-1.730	-0.422
C6	-0.481	0.009	-0.340
H7	-0.334	0.075	-1.431
C8	0.747	-0.685	0.317
H9	0.731	-1.759	0.042
H10	0.637	-0.627	1.420
C11	2.101	-0.048	-0.123
H12	2.256	-0.182	-1.209
H13	2.104	1.033	0.095
H14	2.948	-0.522	0.407
H15	-2.663	-0.141	-0.463

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9869	2.5056	2.8280	3.4646	1.5010	2.0402	2.5155	3.4598	2.7573	3.0518	3.4854	2.6870	4.0320	2.6990
H2	0.9869		2.6813	2.5969	3.7195	2.0530	2.8773	2.7561	3.7294	2.5866	3.4456	4.1089	3.0351	4.2649	2.9412
C3	2.5056	2.6813		1.1075	1.1054	1.5522	2.1953	2.5920	2.7656	2.8502	3.9797	4.2818	4.2950	4.7932	1.1033
H4	2.8280	2.5969	1.1075		1.7912	2.2001	3.1135	2.8291	3.0658	2.6392	4.3103	4.8462	4.5654	4.9758	1.7970
H5	3.4646	3.7195	1.1054	1.7912		2.1998	2.5502	2.8741	2.5997	3.2676	4.2830	4.4370	4.8326	4.9941	1.7962
C6	1.5010	2.0530	1.5522	2.2001	2.1998		1.1031	1.5559	2.1775	2.1799	2.5920	2.8785	2.8149	3.5491	2.1904
H7	2.0402	2.8773	2.1953	3.1135	2.5502	1.1031		2.1910	2.5824	3.0927	2.7670	2.6123	3.0320	3.8082	2.5318
C8	2.5155	2.7561	2.5920	2.8291	2.8741	1.5559	2.1910		1.1087	1.1105	1.5596	2.2045	2.2008	2.2086	3.5400
H9	3.4598	3.7294	2.7656	3.0658	2.5997	2.1775	2.5824	1.1087		1.7857	2.1981	2.5262	3.1121	2.5647	3.7940
H10	2.7573	2.5866	2.8502	2.6392	3.2676	2.1799	3.0927	1.1105	1.7857		2.2045	3.1202	2.5819	2.5257	3.8300
C11	3.0518	3.4456	3.9797	4.3103	4.2830	2.5920	2.7670	1.5596	2.1981	2.2045		1.1057	1.1029	1.1051	4.7771
H12	3.4854	4.1089	4.2818	4.8462	4.4370	2.8785	2.6123	2.2045	2.5262	3.1202	1.1057		1.7888	1.7902	4.9759
H13	2.6870	3.0351	4.2950	4.5654	4.8326	2.8149	3.0320	2.2008	3.1121	2.5819	1.1029	1.7888		1.7960	4.9414
H14	4.0320	4.2649	4.7932	4.9758	4.9941	3.5491	3.8082	2.2086	2.5647	2.5257	1.1051	1.7902	1.7960		5.6905
H15	2.6990	2.9412	1.1033	1.7970	1.7962	2.1904	2.5318	3.5400	3.7940	3.8300	4.7771	4.9759	4.9414	5.6905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.289	O1	C6	H7	102.072
O1	C6	C8	110.733	H2	O1	C6	109.470
C3	C6	H7	110.396	C3	C6	C8	113.011
H4	C3	H5	108.082	H4	C3	C6	110.513
H4	C3	H15	108.749	H5	C3	C6	110.613
H5	C3	H15	108.825	C6	C3	H15	110.003
C6	C8	H9	108.439	C6	C8	H10	108.523
C6	C8	C11	112.600	H7	C6	C8	109.802
C8	C11	H12	110.451	C8	C11	H13	110.331
C8	C11	H14	110.809	H9	C8	H10	107.158
H9	C8	C11	109.783	H10	C8	C11	110.170
H12	C11	H13	108.180	H12	C11	H14	108.136
H13	C11	H14	108.857

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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