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	-307.841146
Energy at 298.15K	-307.850532
HF Energy	-307.841146
Nuclear repulsion energy	238.703821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3736	3614	61.90
2	A	3108	3007	25.42
3	A	3091	2990	32.07
4	A	3086	2985	28.43
5	A	3058	2959	2.21
6	A	3053	2954	16.18
7	A	3031	2933	14.02
8	A	3025	2926	21.70
9	A	1805	1746	344.90
10	A	1511	1462	8.19
11	A	1499	1451	7.81
12	A	1496	1448	1.20
13	A	1484	1436	4.69
14	A	1417	1370	1.36
15	A	1384	1339	19.72
16	A	1363	1319	45.99
17	A	1328	1285	4.09
18	A	1302	1259	2.76
19	A	1263	1222	12.08
20	A	1199	1160	138.79
21	A	1113	1077	7.15
22	A	1074	1039	127.73
23	A	1039	1005	2.02
24	A	914	884	1.19
25	A	896	867	2.95
26	A	876	847	10.76
27	A	756	732	5.01
28	A	742	718	31.13
29	A	620	599	68.49
30	A	582	563	51.96
31	A	431	417	3.30
32	A	330	319	0.99
33	A	239	232	0.02
34	A	186	180	0.12
35	A	91	89	0.42
36	A	36	35	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	1.173	-0.133	0.106
C2	-0.240	-0.161	0.626
C3	-1.263	0.074	-0.499
C4	-2.701	0.016	0.011
O5	1.650	1.134	-0.006
O6	1.826	-1.094	-0.213
H7	-0.402	-1.138	1.079
H8	-0.356	0.606	1.394
H9	-1.115	-0.679	-1.275
H10	-1.073	1.045	-0.960
H11	-3.410	0.181	-0.801
H12	-2.925	-0.956	0.454
H13	-2.883	0.778	0.771
H14	2.542	1.069	-0.378

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5057	2.5189	3.8784	1.3582	1.2047	2.1063	2.1311	2.7279	2.7507	4.6823	4.1941	4.2100	1.8847
C2	1.5057		1.5393	2.5436	2.3762	2.4171	1.0890	1.0908	2.1568	2.1596	3.4936	2.8057	2.8089	3.2027
C3	2.5189	1.5393		1.5267	3.1390	3.3151	2.1684	2.1649	1.0920	1.0916	2.1702	2.1748	2.1750	3.9349
C4	3.8784	2.5436	1.5267		4.4926	4.6667	2.7858	2.7857	2.1572	2.1574	1.0904	1.0915	1.0916	5.3620
O5	1.3582	2.3762	3.1390	4.4926		2.2442	3.2476	2.5022	3.5417	2.8862	5.2098	5.0505	4.6129	0.9687
O6	1.2047	2.4171	3.3151	4.6667	2.2442		2.5758	3.1987	3.1543	3.6789	5.4207	4.7992	5.1621	2.2839
H7	2.1063	1.0890	2.1684	2.7858	3.2476	2.5758		1.7724	2.5027	3.0615	3.7848	2.6056	3.1500	3.9569
H8	2.1311	1.0908	2.1649	2.7857	2.5022	3.1987	1.7724		3.0578	2.4989	3.7847	3.1497	2.6083	3.4279
H9	2.7279	2.1568	1.0920	2.1572	3.5417	3.1543	2.5027	3.0578		1.7533	2.4959	2.5185	3.0718	4.1512
H10	2.7507	2.1596	1.0916	2.1574	2.8862	3.6789	3.0615	2.4989	1.7533		2.4969	3.0716	2.5189	3.6610
H11	4.6823	3.4936	2.1702	1.0904	5.2098	5.4207	3.7848	3.7847	2.4959	2.4969		1.7621	1.7624	6.0323
H12	4.1941	2.8057	2.1748	1.0915	5.0505	4.7992	2.6056	3.1497	2.5185	3.0716	1.7621		1.7633	5.8886
H13	4.2100	2.8089	2.1750	1.0916	4.6129	5.1621	3.1500	2.6083	3.0718	2.5189	1.7624	1.7633		5.5530
H14	1.8847	3.2027	3.9349	5.3620	0.9687	2.2839	3.9569	3.4279	4.1512	3.6610	6.0323	5.8886	5.5530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.624	C1	C2	H7	107.450
C1	C2	H8	109.283	C1	O5	H14	106.989
C2	C1	O5	112.030	C2	C1	O6	125.826
C2	C3	C4	112.120	C2	C3	H9	108.914
C2	C3	H10	109.159	C3	C2	H7	109.998
C3	C2	H8	109.621	C3	C4	H11	110.943
C3	C4	H12	111.250	C3	C4	H13	111.260
C4	C3	H9	109.813	C4	C3	H10	109.859
O5	C1	O6	122.125	H7	C2	H8	108.799
H9	C3	H10	106.827	H11	C4	H12	107.729
H11	C4	H13	107.745	H12	C4	H13	107.748

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	0.533
2	C	0.112
3	C	-0.212
4	C	-0.743
5	O	-0.389
6	O	-0.732
7	H	0.168
8	H	0.211
9	H	0.155
10	H	0.162
11	H	0.168
12	H	0.190
13	H	0.199
14	H	0.178

	x	y	z	Total
	-1.268	1.428	0.210	1.921
CHELPG
AIM
ESP

	x	y	z
x	10.465	-0.052	-0.325
y	-0.052	8.458	0.024
z	-0.325	0.024	7.464

<r²>	209.207
(<r²>)^1/2	14.464

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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