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	-232.869449
Energy at 298.15K	-232.880708
HF Energy	-232.143434
Nuclear repulsion energy	185.188582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3777	3559	22.45
2	A'	3194	3010	29.18
3	A'	3110	2931	35.28
4	A'	3104	2925	18.59
5	A'	3092	2913	19.40
6	A'	3049	2873	47.31
7	A'	1594	1502	2.48
8	A'	1574	1483	5.83
9	A'	1561	1471	1.16
10	A'	1555	1466	0.29
11	A'	1506	1419	9.29
12	A'	1474	1388	2.97
13	A'	1439	1356	2.28
14	A'	1348	1270	23.49
15	A'	1280	1206	44.70
16	A'	1154	1087	1.05
17	A'	1113	1049	1.80
18	A'	1101	1037	80.59
19	A'	1047	986	0.31
20	A'	940	886	14.47
21	A'	449	423	14.19
22	A'	407	383	0.11
23	A'	191	180	2.96
24	A"	3194	3010	42.05
25	A"	3169	2986	35.17
26	A"	3136	2955	6.74
27	A"	3093	2914	50.34
28	A"	1565	1475	7.10
29	A"	1367	1288	0.11
30	A"	1356	1278	1.32
31	A"	1291	1217	0.05
32	A"	1229	1158	2.22
33	A"	987	930	0.06
34	A"	842	793	1.56
35	A"	766	721	1.96
36	A"	297	280	132.32
37	A"	262	247	1.61
38	A"	121	114	1.61
39	A"	112	106	5.90

Atom	x (Å)	y (Å)	z (Å)
C1	1.349	-0.351	0.000
C2	0.000	0.337	0.000
C3	-1.165	-0.648	0.000
C4	-2.519	0.052	0.000
O5	2.350	0.668	0.000
H6	1.441	-0.994	0.887
H7	1.441	-0.994	-0.887
H8	-0.056	0.987	0.880
H9	-0.056	0.987	-0.880
H10	-1.090	-1.301	0.878
H11	-1.090	-1.301	-0.878
H12	-3.342	-0.669	0.000
H13	-2.628	0.687	0.884
H14	-2.628	0.687	-0.884
H15	3.217	0.230	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5142	2.5315	3.8895	1.4278	1.1001	1.1001	2.1304	2.1304	2.7616	2.7616	4.7018	4.2048	4.2048	1.9558
C2	1.5142		1.5250	2.5354	2.3733	2.1531	2.1531	1.0956	1.0956	2.1544	2.1544	3.4897	2.7951	2.7951	3.2188
C3	2.5315	1.5250		1.5247	3.7529	2.7744	2.7744	2.1624	2.1624	1.0968	1.0968	2.1771	2.1693	2.1693	4.4687
C4	3.8895	2.5354	1.5247		4.9082	4.1913	4.1913	2.7778	2.7778	2.1547	2.1547	1.0935	1.0938	1.0938	5.7391
O5	1.4278	2.3733	3.7529	4.9082		2.0920	2.0920	2.5818	2.5818	4.0600	4.0600	5.8466	5.0564	5.0564	0.9714
H6	1.1001	2.1531	2.7744	4.1913	2.0920		1.7746	2.4835	3.0481	2.5499	3.1014	4.8752	4.4033	4.7461	2.3323
H7	1.1001	2.1531	2.7744	4.1913	2.0920	1.7746		3.0481	2.4835	3.1014	2.5499	4.8752	4.7461	4.4033	2.3323
H8	2.1304	1.0956	2.1624	2.7778	2.5818	2.4835	3.0481		1.7598	2.5108	3.0651	3.7830	2.5898	3.1331	3.4729
H9	2.1304	1.0956	2.1624	2.7778	2.5818	3.0481	2.4835	1.7598		3.0651	2.5108	3.7830	3.1331	2.5898	3.4729
H10	2.7616	2.1544	1.0968	2.1547	4.0600	2.5499	3.1014	2.5108	3.0651		1.7563	2.4977	2.5136	3.0695	4.6548
H11	2.7616	2.1544	1.0968	2.1547	4.0600	3.1014	2.5499	3.0651	2.5108	1.7563		2.4977	3.0695	2.5136	4.6548
H12	4.7018	3.4897	2.1771	1.0935	5.8466	4.8752	4.8752	3.7830	3.7830	2.4977	2.4977		1.7688	1.7688	6.6200
H13	4.2048	2.7951	2.1693	1.0938	5.0564	4.4033	4.7461	2.5898	3.1331	2.5136	3.0695	1.7688		1.7671	5.9296
H14	4.2048	2.7951	2.1693	1.0938	5.0564	4.7461	4.4033	3.1331	2.5898	3.0695	2.5136	1.7688	1.7671		5.9296
H15	1.9558	3.2188	4.4687	5.7391	0.9714	2.3323	2.3323	3.4729	3.4729	4.6548	4.6548	6.6200	5.9296	5.9296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.803	C1	C2	H8	108.365
C1	C2	H9	108.365	C1	O5	H15	107.691
C2	C1	O5	107.511	C2	C1	H6	109.872
C2	C1	H7	109.872	C2	C3	C4	112.477
C2	C3	H10	109.427	C2	C3	H11	109.427
C3	C2	H8	110.126	C3	C2	H9	110.126
C3	C4	H12	111.446	C3	C4	H13	110.808
C3	C4	H14	110.808	C4	C3	H10	109.473
C4	C3	H11	109.473	O5	C1	H6	111.037
O5	C1	H7	111.037	H6	C1	H7	107.521
H8	C2	H9	106.855	H10	C3	H11	106.377
H12	C4	H13	107.935	H12	C4	H14	107.935
H13	C4	H14	107.763

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

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

States and conformations

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