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	-307.431569
Energy at 298.15K	-307.441033
HF Energy	-307.431569
Nuclear repulsion energy	239.701406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3788	3631	41.22
2	A	3146	3016	33.52
3	A	3130	3000	34.72
4	A	3125	2995	32.90
5	A	3099	2971	0.06
6	A	3074	2946	25.62
7	A	3059	2932	10.22
8	A	3050	2924	26.93
9	A	1871	1793	345.51
10	A	1522	1458	10.91
11	A	1515	1452	11.53
12	A	1508	1445	2.27
13	A	1485	1423	9.58
14	A	1427	1368	7.57
15	A	1407	1348	49.64
16	A	1390	1332	13.51
17	A	1341	1286	1.49
18	A	1300	1246	0.26
19	A	1278	1225	54.63
20	A	1229	1178	141.05
21	A	1129	1082	8.12
22	A	1098	1052	68.59
23	A	1074	1029	7.73
24	A	939	900	1.83
25	A	904	866	2.28
26	A	886	849	8.16
27	A	766	734	39.91
28	A	743	712	28.99
29	A	645	618	80.78
30	A	590	566	48.15
31	A	434	416	3.20
32	A	335	321	1.09
33	A	251	241	0.03
34	A	189	181	0.02
35	A	103	98	0.21
36	A	40	38	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	1.181	-0.145	0.078
C2	-0.234	-0.386	0.519
C3	-1.259	0.225	-0.439
C4	-2.687	-0.039	0.011
O5	1.497	1.165	0.113
O6	1.964	-0.983	-0.283
H7	-0.370	-1.466	0.598
H8	-0.365	0.049	1.517
H9	-1.104	-0.189	-1.442
H10	-1.080	1.301	-0.516
H11	-3.409	0.398	-0.684
H12	-2.896	-1.112	0.073
H13	-2.879	0.391	0.999
H14	2.408	1.239	-0.200

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5015	2.5219	3.8708	1.3481	1.2017	2.1025	2.1207	2.7451	2.7495	4.6848	4.1904	4.1983	1.8703
C2	1.5015		1.5302	2.5297	2.3588	2.4144	1.0918	1.0958	2.1546	2.1524	3.4849	2.7955	2.7988	3.1835
C3	2.5219	1.5302		1.5205	2.9638	3.4453	2.1736	2.1575	1.0961	1.0941	2.1707	2.1740	2.1727	3.8122
C4	3.8708	2.5297	1.5205		4.3552	4.7553	2.7844	2.7694	2.1542	2.1580	1.0932	1.0944	1.0946	5.2573
O5	1.3481	2.3588	2.9638	4.3552		2.2331	3.2621	2.5851	3.3188	2.6561	5.0290	4.9479	4.5316	0.9660
O6	1.2017	2.4144	3.4453	4.7553	2.2331		2.5408	3.1184	3.3744	3.8128	5.5620	4.8747	5.1950	2.2673
H7	2.1025	1.0918	2.1736	2.7844	3.2621	2.5408		1.7712	2.5165	3.0664	3.7890	2.6047	3.1476	3.9585
H8	2.1207	1.0958	2.1575	2.7694	2.5851	3.1184	1.7712		3.0588	2.4923	3.7728	3.1368	2.5901	3.4715
H9	2.7451	2.1546	1.0961	2.1542	3.3188	3.3744	2.5165	3.0588		1.7546	2.4961	2.5211	3.0736	3.9893
H10	2.7495	2.1524	1.0941	2.1580	2.6561	3.8128	3.0664	2.4923	1.7546		2.5036	3.0765	2.5219	3.5027
H11	4.6848	3.4849	2.1707	1.0932	5.0290	5.5620	3.7890	3.7728	2.4961	2.5036		1.7647	1.7649	5.8972
H12	4.1904	2.7955	2.1740	1.0944	4.9479	4.8747	2.6047	3.1368	2.5211	3.0765	1.7647		1.7655	5.8078
H13	4.1983	2.7988	2.1727	1.0946	4.5316	5.1950	3.1476	2.5901	3.0736	2.5219	1.7649	1.7655		5.4873
H14	1.8703	3.1835	3.8122	5.2573	0.9660	2.2673	3.9585	3.4715	3.9893	3.5027	5.8972	5.8078	5.4873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.575	C1	C2	H7	107.285
C1	C2	H8	108.459	C1	O5	H14	106.686
C2	C1	O5	111.628	C2	C1	O6	126.186
C2	C3	C4	112.038	C2	C3	H9	109.131
C2	C3	H10	109.076	C3	C2	H7	110.885
C3	C2	H8	109.373	C3	C4	H11	111.258
C3	C4	H12	111.442	C3	C4	H13	111.325
C4	C3	H9	109.772	C4	C3	H10	110.184
O5	C1	O6	122.181	H7	C2	H8	108.130
H9	C3	H10	106.477	H11	C4	H12	107.545
H11	C4	H13	107.550	H12	C4	H13	107.519

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

using model chemistry: PBE1PBE/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	0.431
2	C	-0.517
3	C	-0.460
4	C	-0.664
5	O	-0.513
6	O	-0.342
7	H	0.253
8	H	0.248
9	H	0.233
10	H	0.242
11	H	0.232
12	H	0.227
13	H	0.225
14	H	0.405

	x	y	z	Total
	-1.059	1.313	0.257	1.706
CHELPG
AIM
ESP

	x	y	z
x	8.849	-0.070	-0.325
y	-0.070	7.266	0.044
z	-0.325	0.044	6.155

<r²>	207.201
(<r²>)^1/2	14.394

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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