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	-307.659193
Energy at 298.15K	-307.668601
HF Energy	-307.659193
Nuclear repulsion energy	240.077345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3819	3667	66.79
2	A	3147	3021	32.80
3	A	3136	3011	30.86
4	A	3129	3004	27.32
5	A	3105	2981	0.11
6	A	3071	2949	30.29
7	A	3060	2938	2.97
8	A	3054	2932	24.57
9	A	1871	1797	344.62
10	A	1509	1449	8.28
11	A	1499	1440	9.34
12	A	1495	1436	1.72
13	A	1470	1412	8.15
14	A	1413	1356	7.36
15	A	1395	1340	52.21
16	A	1381	1326	24.16
17	A	1329	1276	2.17
18	A	1289	1238	2.56
19	A	1260	1210	32.98
20	A	1217	1169	141.85
21	A	1124	1079	5.98
22	A	1094	1050	61.11
23	A	1068	1026	11.18
24	A	936	899	1.68
25	A	895	859	3.00
26	A	877	842	7.57
27	A	756	726	21.73
28	A	721	693	40.13
29	A	627	602	74.57
30	A	576	553	44.28
31	A	433	416	3.09
32	A	331	318	1.04
33	A	246	236	0.02
34	A	189	181	0.02
35	A	92	89	0.21
36	A	39	37	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.187	-0.147	0.059
C2	-0.229	-0.479	0.427
C3	-1.266	0.290	-0.389
C4	-2.687	-0.066	0.017
O5	1.429	1.176	0.143
O6	2.033	-0.931	-0.272
H7	-0.347	-1.554	0.306
H8	-0.358	-0.244	1.488
H9	-1.120	0.073	-1.450
H10	-1.094	1.359	-0.262
H11	-3.416	0.485	-0.576
H12	-2.883	-1.131	-0.121
H13	-2.867	0.170	1.068
H14	2.353	1.296	-0.109

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5003	2.5322	3.8752	1.3478	1.1996	2.0964	2.1064	2.7658	2.7527	4.6899	4.1917	4.1895	1.8628
C2	1.5003		1.5270	2.5257	2.3597	2.4102	1.0886	1.0938	2.1497	2.1450	3.4776	2.7879	2.7907	3.1783
C3	2.5322	1.5270		1.5196	2.8870	3.5199	2.1741	2.1519	1.0928	1.0907	2.1668	2.1689	2.1671	3.7666
C4	3.8752	2.5257	1.5196		4.3014	4.8071	2.7876	2.7601	2.1508	2.1558	1.0901	1.0915	1.0917	5.2218
O5	1.3478	2.3597	2.8870	4.3014		2.2307	3.2613	2.6494	3.2018	2.5622	4.9469	4.8981	4.5082	0.9644
O6	1.1996	2.4102	3.5199	4.8071	2.2307		2.5272	3.0467	3.5127	3.8760	5.6384	4.9227	5.1973	2.2561
H7	2.0964	1.0886	2.1741	2.7876	3.2613	2.5272		1.7639	2.5158	3.0607	3.7889	2.6065	3.1462	3.9478
H8	2.1064	1.0938	2.1519	2.7601	2.6494	3.0467	1.7639		3.0512	2.4850	3.7610	3.1230	2.5772	3.5026
H9	2.7658	2.1497	1.0928	2.1508	3.2018	3.5127	2.5158	3.0512		1.7504	2.4908	2.5148	3.0655	3.9181
H10	2.7527	2.1450	1.0907	2.1558	2.5622	3.8760	3.0607	2.4850	1.7504		2.5009	3.0696	2.5153	3.4505
H11	4.6899	3.4776	2.1668	1.0901	4.9469	5.6384	3.7889	3.7610	2.4908	2.5009		1.7617	1.7620	5.8440
H12	4.1917	2.7879	2.1689	1.0915	4.8981	4.9227	2.6065	3.1230	2.5148	3.0696	1.7617		1.7622	5.7711
H13	4.1895	2.7907	2.1671	1.0917	4.5082	5.1973	3.1462	2.5772	3.0655	2.5153	1.7620	1.7622		5.4675
H14	1.8628	3.1783	3.7666	5.2218	0.9644	2.2561	3.9478	3.5026	3.9181	3.4505	5.8440	5.7711	5.4675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.533	C1	C2	H7	107.067
C1	C2	H8	107.554	C1	O5	H14	106.150
C2	C1	O5	111.784	C2	C1	O6	126.069
C2	C3	C4	112.000	C2	C3	H9	109.158
C2	C3	H10	108.914	C3	C2	H7	111.341
C3	C2	H8	109.273	C3	C4	H11	111.187
C3	C4	H12	111.281	C3	C4	H13	111.120
C4	C3	H9	109.758	C4	C3	H10	110.276
O5	C1	O6	122.147	H7	C2	H8	107.850
H9	C3	H10	106.577	H11	C4	H12	107.708
H11	C4	H13	107.723	H12	C4	H13	107.647

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

using model chemistry: B1B95/6-311G**

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

Number	Element	Mulliken
1	C	0.338
2	C	-0.277
3	C	-0.287
4	C	-0.336
5	O	-0.330
6	O	-0.341
7	H	0.158
8	H	0.156
9	H	0.138
10	H	0.150
11	H	0.128
12	H	0.124
13	H	0.121
14	H	0.259

	x	y	z	Total
	-1.204	1.263	0.325	1.775
CHELPG
AIM
ESP

	x	y	z
x	9.037	-0.076	-0.292
y	-0.076	7.351	0.032
z	-0.292	0.032	6.169

<r²>	207.043
(<r²>)^1/2	14.389

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

using model chemistry: B1B95/6-311G**

States and conformations

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