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	-306.994424
Energy at 298.15K	-307.003901
HF Energy	-305.946136
Nuclear repulsion energy	239.365535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3774	3574	52.38
2	A	3183	3014	28.55
3	A	3170	3003	26.03
4	A	3168	3000	21.00
5	A	3144	2978	0.15
6	A	3108	2944	17.82
7	A	3091	2928	11.16
8	A	3079	2916	22.51
9	A	1844	1747	267.81
10	A	1547	1465	12.29
11	A	1541	1459	11.45
12	A	1534	1453	1.99
13	A	1518	1438	8.88
14	A	1451	1375	6.89
15	A	1421	1346	44.76
16	A	1403	1329	17.36
17	A	1356	1284	2.72
18	A	1313	1243	0.55
19	A	1294	1225	29.69
20	A	1239	1174	153.93
21	A	1141	1081	7.29
22	A	1113	1054	84.56
23	A	1088	1030	11.00
24	A	946	896	2.81
25	A	913	865	1.29
26	A	895	848	11.64
27	A	767	726	26.70
28	A	747	708	28.93
29	A	640	606	87.56
30	A	594	562	53.73
31	A	440	417	2.75
32	A	338	321	1.18
33	A	253	239	0.03
34	A	189	179	0.03
35	A	95	90	0.19
36	A	35	34	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	1.175	-0.145	0.092
C2	-0.237	-0.324	0.574
C3	-1.247	0.194	-0.456
C4	-2.684	-0.031	-0.000
O5	1.529	1.164	0.083
O6	1.919	-1.022	-0.281
H7	-0.387	-1.389	0.757
H8	-0.364	0.217	1.517
H9	-1.076	-0.317	-1.409
H10	-1.067	1.259	-0.627
H11	-3.397	0.339	-0.741
H12	-2.885	-1.095	0.154
H13	-2.881	0.487	0.942
H14	2.430	1.201	-0.265

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5024	2.5062	3.8622	1.3558	1.2093	2.1049	2.1280	2.7109	2.7416	4.6722	4.1699	4.1925	1.8751
C2	1.5024		1.5331	2.5312	2.3600	2.4221	1.0915	1.0941	2.1536	2.1536	3.4864	2.7901	2.7906	3.1847
C3	2.5062	1.5331		1.5249	2.9889	3.3961	2.1722	2.1618	1.0951	1.0931	2.1735	2.1717	2.1709	3.8172
C4	3.8622	2.5312	1.5249		4.3799	4.7174	2.7740	2.7837	2.1578	2.1616	1.0924	1.0930	1.0932	5.2677
O5	1.3558	2.3600	2.9889	4.3799		2.2502	3.2622	2.5558	3.3468	2.6929	5.0612	4.9582	4.5436	0.9673
O6	1.2093	2.4221	3.3961	4.7174	2.2502		2.5558	3.1589	3.2769	3.7738	5.5067	4.8242	5.1788	2.2815
H7	2.1049	1.0915	2.1722	2.7740	3.2622	2.5558		1.7769	2.5134	3.0645	3.7801	2.5864	3.1266	3.9615
H8	2.1280	1.0941	2.1618	2.7837	2.5558	3.1589	1.7769		3.0585	2.4854	3.7830	3.1521	2.5967	3.4568
H9	2.7109	2.1536	1.0951	2.1578	3.3468	3.2769	2.5134	3.0585		1.7594	2.5032	2.5142	3.0720	3.9881
H10	2.7416	2.1536	1.0931	2.1616	2.6929	3.7738	3.0645	2.4854	1.7594		2.5068	3.0744	2.5198	3.5167
H11	4.6722	3.4864	2.1735	1.0924	5.0612	5.5067	3.7801	3.7830	2.5032	2.5068		1.7659	1.7662	5.9095
H12	4.1699	2.7901	2.1717	1.0930	4.9582	4.8242	2.5864	3.1521	2.5142	3.0744	1.7659		1.7673	5.8049
H13	4.1925	2.7906	2.1709	1.0932	4.5436	5.1788	3.1266	2.5967	3.0720	2.5198	1.7662	1.7673		5.4938
H14	1.8751	3.1847	3.8172	5.2677	0.9673	2.2815	3.9615	3.4568	3.9881	3.5167	5.9095	5.8049	5.4938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.303	C1	C2	H7	107.428
C1	C2	H8	109.069	C1	O5	H14	106.435
C2	C1	O5	111.220	C2	C1	O6	126.226
C2	C3	C4	111.729	C2	C3	H9	108.914
C2	C3	H10	109.025	C3	C2	H7	110.587
C3	C2	H8	109.608	C3	C4	H11	111.208
C3	C4	H12	111.025	C3	C4	H13	110.955
C4	C3	H9	109.801	C4	C3	H10	110.217
O5	C1	O6	122.527	H7	C2	H8	108.780
H9	C3	H10	107.030	H11	C4	H12	107.807
H11	C4	H13	107.821	H12	C4	H13	107.873

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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

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