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	-307.044151
Energy at 298.15K	-307.053660
HF Energy	-305.915397
Nuclear repulsion energy	240.394284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3796	3568	72.36
2	A	3216	3022	25.53
3	A	3211	3018	16.66
4	A	3208	3015	2.64
5	A	3178	2987	1.12
6	A	3138	2949	11.64
7	A	3122	2935	7.84
8	A	3115	2928	14.16
9	A	1859	1747	243.38
10	A	1549	1456	4.97
11	A	1544	1452	7.36
12	A	1534	1442	2.14
13	A	1508	1418	8.61
14	A	1442	1355	3.75
15	A	1416	1331	60.66
16	A	1396	1312	14.90
17	A	1354	1273	3.38
18	A	1308	1229	0.65
19	A	1282	1205	10.64
20	A	1224	1151	132.80
21	A	1142	1074	8.68
22	A	1105	1038	51.90
23	A	1092	1026	35.05
24	A	951	893	2.32
25	A	913	858	0.96
26	A	898	844	9.76
27	A	773	726	14.44
28	A	756	710	27.31
29	A	637	599	74.70
30	A	593	558	47.41
31	A	436	410	2.46
32	A	337	317	0.89
33	A	264	248	0.04
34	A	189	178	0.04
35	A	97	91	0.25
36	A	42	39	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	1.168	-0.142	0.095
C2	-0.235	-0.306	0.591
C3	-1.234	0.158	-0.469
C4	-2.668	-0.019	0.000
O5	1.515	1.164	0.072
O6	1.906	-1.021	-0.273
H7	-0.387	-1.358	0.823
H8	-0.364	0.283	1.499
H9	-1.068	-0.410	-1.386
H10	-1.039	1.205	-0.703
H11	-3.375	0.312	-0.760
H12	-2.880	-1.065	0.221
H13	-2.855	0.559	0.905
H14	2.412	1.182	-0.291

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4964	2.4847	3.8391	1.3520	1.2054	2.1045	2.1204	2.6948	2.7055	4.6443	4.1534	4.1628	1.8575
C2	1.4964		1.5288	2.5207	2.3441	2.4161	1.0881	1.0902	2.1476	2.1461	3.4736	2.7765	2.7773	3.1619
C3	2.4847	1.5288		1.5200	2.9767	3.3592	2.1650	2.1553	1.0914	1.0899	2.1663	2.1641	2.1629	3.7905
C4	3.8391	2.5207	1.5200		4.3483	4.6905	2.7702	2.7656	2.1533	2.1558	1.0889	1.0895	1.0896	5.2283
O5	1.3520	2.3441	2.9767	4.3483		2.2467	3.2480	2.5187	3.3580	2.6695	5.0330	4.9304	4.4900	0.9673
O6	1.2054	2.4161	3.3592	4.6905	2.2467		2.5640	3.1605	3.2332	3.7164	5.4678	4.8114	5.1524	2.2609
H7	2.1045	1.0881	2.1650	2.7702	3.2480	2.5640		1.7748	2.4987	3.0538	3.7708	2.5810	3.1258	3.9412
H8	2.1204	1.0902	2.1553	2.7656	2.5187	3.1605	1.7748		3.0493	2.4811	3.7640	3.1271	2.5760	3.4228
H9	2.6948	2.1476	1.0914	2.1533	3.3580	3.2332	2.4987	3.0493		1.7536	2.4972	2.5093	3.0630	3.9801
H10	2.7055	2.1461	1.0899	2.1558	2.6695	3.7164	3.0538	2.4811	1.7536		2.5014	3.0651	2.5104	3.4753
H11	4.6443	3.4736	2.1663	1.0889	5.0330	5.4678	3.7708	3.7640	2.4972	2.5014		1.7610	1.7612	5.8703
H12	4.1534	2.7765	2.1641	1.0895	4.9304	4.8114	2.5810	3.1271	2.5093	3.0651	1.7610		1.7614	5.7718
H13	4.1628	2.7773	2.1629	1.0896	4.4900	5.1524	3.1258	2.5760	3.0630	2.5104	1.7612	1.7614		5.4367
H14	1.8575	3.1619	3.7905	5.2283	0.9673	2.2609	3.9412	3.4228	3.9801	3.4753	5.8703	5.7718	5.4367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.432	C1	C2	H7	107.987
C1	C2	H8	109.112	C1	O5	H14	105.227
C2	C1	O5	110.663	C2	C1	O6	126.486
C2	C3	C4	111.541	C2	C3	H9	108.951
C2	C3	H10	108.917	C3	C2	H7	110.516
C3	C2	H8	109.626	C3	C4	H11	111.193
C3	C4	H12	110.979	C3	C4	H13	110.878
C4	C3	H9	110.005	C4	C3	H10	110.294
O5	C1	O6	122.829	H7	C2	H8	109.129
H9	C3	H10	107.013	H11	C4	H12	107.885
H11	C4	H13	107.891	H12	C4	H13	107.871

All results from a given calculation for C₄H₈O₂ (Butanoic acid)

using model chemistry: MP2=FULL/6-31G(2df,p)

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 C4H8O2 (Butanoic acid)

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₈O₂ (Butanoic acid)