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	-232.924724
Energy at 298.15K	-232.935912
HF Energy	-232.142529
Nuclear repulsion energy	184.424022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3733	3591
2	A'	3124	3006
3	A'	3050	2935
4	A'	3046	2931
5	A'	3029	2914
6	A'	2988	2875
7	A'	1575	1515
8	A'	1553	1495
9	A'	1541	1482
10	A'	1536	1478
11	A'	1496	1439
12	A'	1458	1402
13	A'	1428	1374
14	A'	1340	1290
15	A'	1271	1223
16	A'	1139	1096
17	A'	1096	1054
18	A'	1091	1050
19	A'	1031	992
20	A'	925	890
21	A'	443	426
22	A'	402	387
23	A'	188	181
24	A"	3122	3004
25	A"	3098	2981
26	A"	3062	2945
27	A"	3020	2906
28	A"	1543	1485
29	A"	1348	1297
30	A"	1338	1287
31	A"	1275	1227
32	A"	1216	1170
33	A"	974	937
34	A"	830	799
35	A"	753	725
36	A"	293	282
37	A"	253	244
38	A"	118	113
39	A"	110	106

Atom	x (Å)	y (Å)	z (Å)
C1	1.357	-0.349	0.000
C2	0.000	0.339	0.000
C3	-1.168	-0.653	0.000
C4	-2.531	0.046	0.000
O5	2.358	0.675	0.000
H6	1.451	-0.995	0.891
H7	1.451	-0.995	-0.891
H8	-0.058	0.993	0.883
H9	-0.058	0.993	-0.883
H10	-1.091	-1.309	0.882
H11	-1.091	-1.309	-0.882
H12	-3.353	-0.682	0.000
H13	-2.644	0.684	0.888
H14	-2.644	0.684	-0.888
H15	3.226	0.237	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5211	2.5429	3.9077	1.4314	1.1052	1.1052	2.1405	2.1405	2.7734	2.7734	4.7218	4.2257	4.2257	1.9591
C2	1.5211		1.5320	2.5478	2.3814	2.1633	2.1633	1.1007	1.1007	2.1642	2.1642	3.5053	2.8099	2.8099	3.2281
C3	2.5429	1.5320		1.5316	3.7671	2.7873	2.7873	2.1725	2.1725	1.1021	1.1021	2.1856	2.1798	2.1798	4.4833
C4	3.9077	2.5478	1.5316		4.9288	4.2110	4.2110	2.7915	2.7915	2.1650	2.1650	1.0984	1.0989	1.0989	5.7605
O5	1.4314	2.3814	3.7671	4.9288		2.0991	2.0991	2.5917	2.5917	4.0750	4.0750	5.8699	5.0794	5.0794	0.9731
H6	1.1052	2.1633	2.7873	4.2110	2.0991		1.7823	2.4960	3.0625	2.5610	3.1149	4.8960	4.4254	4.7695	2.3377
H7	1.1052	2.1633	2.7873	4.2110	2.0991	1.7823		3.0625	2.4960	3.1149	2.5610	4.8960	4.7695	4.4254	2.3377
H8	2.1405	1.1007	2.1725	2.7915	2.5917	2.4960	3.0625		1.7670	2.5230	3.0793	3.8007	2.6040	3.1493	3.4842
H9	2.1405	1.1007	2.1725	2.7915	2.5917	3.0625	2.4960	1.7670		3.0793	2.5230	3.8007	3.1493	2.6040	3.4842
H10	2.7734	2.1642	1.1021	2.1650	4.0750	2.5610	3.1149	2.5230	3.0793		1.7638	2.5077	2.5263	3.0844	4.6697
H11	2.7734	2.1642	1.1021	2.1650	4.0750	3.1149	2.5610	3.0793	2.5230	1.7638		2.5077	3.0844	2.5263	4.6697
H12	4.7218	3.5053	2.1856	1.0984	5.8699	4.8960	4.8960	3.8007	3.8007	2.5077	2.5077		1.7770	1.7770	6.6435
H13	4.2257	2.8099	2.1798	1.0989	5.0794	4.4254	4.7695	2.6040	3.1493	2.5263	3.0844	1.7770		1.7755	5.9536
H14	4.2257	2.8099	2.1798	1.0989	5.0794	4.7695	4.4254	3.1493	2.6040	3.0844	2.5263	1.7770	1.7755		5.9536
H15	1.9591	3.2281	4.4833	5.7605	0.9731	2.3377	2.3377	3.4842	3.4842	4.6697	4.6697	6.6435	5.9536	5.9536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.794	C1	C2	H8	108.391
C1	C2	H9	108.391	C1	O5	H15	107.597
C2	C1	O5	107.490	C2	C1	H6	109.904
C2	C1	H7	109.904	C2	C3	C4	112.535
C2	C3	H10	109.411	C2	C3	H11	109.411
C3	C2	H8	110.142	C3	C2	H9	110.142
C3	C4	H12	111.343	C3	C4	H13	110.853
C3	C4	H14	110.853	C4	C3	H10	109.497
C4	C3	H11	109.497	O5	C1	H6	111.039
O5	C1	H7	111.039	H6	C1	H7	107.475
H8	C2	H9	106.776	H10	C3	H11	106.298
H12	C4	H13	107.939	H12	C4	H14	107.939
H13	C4	H14	107.769

All results from a given calculation for C₄H₁₀O (1-Butanol)

using model chemistry: CCSD(T)/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

All results from a given calculation for C4H10O (1-Butanol)

using model chemistry: CCSD(T)/6-31G*

States and conformations

All results from a given calculation for C₄H₁₀O (1-Butanol)