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	-307.286410
Energy at 298.15K	-307.295854
HF Energy	-307.286410
Nuclear repulsion energy	237.724227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3660	3501	35.47
2	A	3164	3026	36.46
3	A	3155	3018	30.04
4	A	3146	3010	19.10
5	A	3122	2986	0.15
6	A	3081	2947	26.74
7	A	3069	2936	2.28
8	A	3061	2928	26.37
9	A	1785	1707	268.21
10	A	1554	1486	11.24
11	A	1545	1478	10.93
12	A	1542	1475	2.75
13	A	1516	1450	6.83
14	A	1462	1398	5.68
15	A	1411	1350	4.84
16	A	1401	1340	71.32
17	A	1353	1295	3.16
18	A	1337	1279	3.19
19	A	1288	1232	1.27
20	A	1206	1154	106.17
21	A	1149	1100	9.62
22	A	1110	1062	106.41
23	A	1082	1035	37.32
24	A	951	910	3.88
25	A	917	877	2.30
26	A	884	846	15.25
27	A	779	746	9.90
28	A	714	683	76.09
29	A	629	602	104.99
30	A	575	550	50.78
31	A	437	418	4.38
32	A	343	328	1.71
33	A	246	236	0.05
34	A	194	185	0.06
35	A	91	87	0.18
36	A	42	40	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.182	-0.154	0.064
C2	-0.231	-0.471	0.441
C3	-1.272	0.288	-0.398
C4	-2.698	-0.069	0.016
O5	1.440	1.195	0.138
O6	2.048	-0.959	-0.274
H7	-0.360	-1.552	0.339
H8	-0.369	-0.213	1.500
H9	-1.123	0.053	-1.459
H10	-1.100	1.364	-0.286
H11	-3.431	0.476	-0.588
H12	-2.892	-1.140	-0.110
H13	-2.879	0.182	1.068
H14	2.368	1.375	-0.114

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4957	2.5354	3.8811	1.3751	1.2306	2.0992	2.1135	2.7701	2.7626	4.7010	4.1951	4.1958	1.9436
C2	1.4957		1.5371	2.5358	2.3786	2.4378	1.0934	1.0984	2.1632	2.1566	3.4924	2.7990	2.7982	3.2359
C3	2.5354	1.5371		1.5273	2.9093	3.5486	2.1815	2.1601	1.0977	1.0955	2.1757	2.1790	2.1771	3.8095
C4	3.8811	2.5358	1.5273		4.3286	4.8377	2.7876	2.7657	2.1617	2.1678	1.0947	1.0962	1.0964	5.2698
O5	1.3751	2.3786	2.9093	4.3286		2.2762	3.2901	2.6659	3.2286	2.5806	4.9770	4.9277	4.5321	0.9788
O6	1.2306	2.4378	3.5486	4.8377	2.2762		2.5544	3.0893	3.5328	3.9126	5.6726	4.9460	5.2320	2.3619
H7	2.0992	1.0934	2.1815	2.7876	3.2901	2.5544		1.7719	2.5275	3.0726	3.7951	2.6042	3.1433	4.0269
H8	2.1135	1.0984	2.1601	2.7657	2.6659	3.0893	1.7719		3.0649	2.4921	3.7697	3.1335	2.5772	3.5523
H9	2.7701	2.1632	1.0977	2.1617	3.2286	3.5328	2.5275	3.0649		1.7601	2.5036	2.5247	3.0799	3.9679
H10	2.7626	2.1566	1.0955	2.1678	2.5806	3.9126	3.0726	2.4921	1.7601		2.5128	3.0848	2.5287	3.4724
H11	4.7010	3.4924	2.1757	1.0947	4.9770	5.6726	3.7951	3.7697	2.5036	2.5128		1.7699	1.7700	5.8876
H12	4.1951	2.7990	2.1790	1.0962	4.9277	4.9460	2.6042	3.1335	2.5247	3.0848	1.7699		1.7709	5.8309
H13	4.1958	2.7982	2.1771	1.0964	4.5321	5.2320	3.1433	2.5772	3.0799	2.5287	1.7700	1.7709		5.5091
H14	1.9436	3.2359	3.8095	5.2698	0.9788	2.3619	4.0269	3.5523	3.9679	3.4724	5.8876	5.8309	5.5091

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.433	C1	C2	H7	107.321
C1	C2	H8	108.141	C1	O5	H14	110.181
C2	C1	O5	111.830	C2	C1	O6	126.526
C2	C3	C4	111.691	C2	C3	H9	109.234
C2	C3	H10	108.850	C3	C2	H7	110.927
C3	C2	H8	108.956	C3	C4	H11	111.079
C3	C4	H12	111.254	C3	C4	H13	111.089
C4	C3	H9	109.790	C4	C3	H10	110.404
O5	C1	O6	121.644	H7	C2	H8	107.884
H9	C3	H10	106.737	H11	C4	H12	107.761
H11	C4	H13	107.759	H12	C4	H13	107.734

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

using model chemistry: HSEh1PBE/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

Number	Element	Mulliken
1	C	0.494
2	C	-0.355
3	C	-0.316
4	C	-0.488
5	O	-0.575
6	O	-0.424
7	H	0.198
8	H	0.201
9	H	0.172
10	H	0.194
11	H	0.169
12	H	0.165
13	H	0.164
14	H	0.400

	x	y	z	Total
	-1.283	1.305	0.337	1.861
CHELPG
AIM
ESP

	x	y	z
x	8.269	-0.162	-0.354
y	-0.162	6.983	0.154
z	-0.354	0.154	5.512

<r²>	209.710
(<r²>)^1/2	14.481

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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