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	-307.723101
Energy at 298.15K	-307.732342
HF Energy	-307.723101
Nuclear repulsion energy	236.564810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3585	3574	34.27
2	A	3031	3022	34.76
3	A	3016	3007	36.46
4	A	3011	3002	27.79
5	A	2983	2974	5.37
6	A	2979	2971	18.25
7	A	2960	2951	17.72
8	A	2955	2946	19.18
9	A	1736	1731	276.36
10	A	1477	1473	6.30
11	A	1466	1461	6.48
12	A	1463	1458	1.14
13	A	1448	1443	3.00
14	A	1381	1377	0.78
15	A	1338	1334	11.06
16	A	1318	1314	28.82
17	A	1291	1287	4.71
18	A	1266	1262	2.06
19	A	1229	1225	8.88
20	A	1154	1151	109.62
21	A	1078	1075	6.49
22	A	1027	1024	151.20
23	A	997	994	2.54
24	A	880	878	0.72
25	A	871	869	6.92
26	A	838	836	13.02
27	A	741	739	1.60
28	A	715	713	34.61
29	A	606	604	62.83
30	A	563	561	41.83
31	A	416	415	2.89
32	A	320	319	0.84
33	A	235	234	0.03
34	A	181	181	0.09
35	A	89	89	0.33
36	A	38	37	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	1.183	-0.135	0.110
C2	-0.240	-0.139	0.636
C3	-1.276	0.057	-0.504
C4	-2.725	0.020	0.010
O5	1.673	1.146	-0.020
O6	1.832	-1.114	-0.203
H7	-0.405	-1.105	1.126
H8	-0.357	0.659	1.380
H9	-1.127	-0.729	-1.256
H10	-1.081	1.015	-1.003
H11	-3.436	0.156	-0.814
H12	-2.952	-0.940	0.493
H13	-2.908	0.815	0.745
H14	2.571	1.053	-0.399

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5172	2.5408	3.9117	1.3783	1.2160	2.1201	2.1480	2.7484	2.7722	4.7187	4.2293	4.2473	1.8972
C2	1.5172		1.5520	2.5668	2.3964	2.4395	1.0956	1.0971	2.1713	2.1737	3.5211	2.8308	2.8352	3.2245
C3	2.5408	1.5520		1.5381	3.1802	3.3348	2.1828	2.1803	1.0983	1.0979	2.1845	2.1901	2.1905	3.9750
C4	3.9117	2.5668	1.5381		4.5397	4.7009	2.8091	2.8089	2.1719	2.1725	1.0969	1.0978	1.0979	5.4113
O5	1.3783	2.3964	3.1802	4.5397		2.2737	3.2710	2.5133	3.5899	2.9270	5.2639	5.0992	4.6560	0.9796
O6	1.2160	2.4395	3.3348	4.7009	2.2737		2.6028	3.2315	3.1647	3.6961	5.4533	4.8376	5.2050	2.2983
H7	2.1201	1.0956	2.1828	2.8091	3.2710	2.6028		1.7823	2.5177	3.0799	3.8128	2.6295	3.1774	3.9803
H8	2.1480	1.0971	2.1803	2.8089	2.5133	3.2315	1.7823		3.0771	2.5157	3.8136	3.1742	2.6335	3.4487
H9	2.7484	2.1713	1.0983	2.1719	3.5899	3.1647	2.5177	3.0771		1.7635	2.5116	2.5361	3.0919	4.1941
H10	2.7722	2.1737	1.0979	2.1725	2.9270	3.6961	3.0799	2.5157	1.7635		2.5138	3.0918	2.5363	3.7019
H11	4.7187	3.5211	2.1845	1.0969	5.2639	5.4533	3.8128	3.8136	2.5116	2.5138		1.7724	1.7726	6.0877
H12	4.2293	2.8308	2.1901	1.0978	5.0992	4.8376	2.6295	3.1742	2.5361	3.0918	1.7724		1.7735	5.9389
H13	4.2473	2.8352	2.1905	1.0979	4.6560	5.2050	3.1774	2.6335	3.0919	2.5363	1.7726	1.7735		5.6023
H14	1.8972	3.2245	3.9750	5.4113	0.9796	2.2983	3.9803	3.4487	4.1941	3.7019	6.0877	5.9389	5.6023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.749	C1	C2	H7	107.376
C1	C2	H8	109.449	C1	O5	H14	105.908
C2	C1	O5	111.628	C2	C1	O6	126.041
C2	C3	C4	112.329	C2	C3	H9	108.811
C2	C3	H10	109.025	C3	C2	H7	109.868
C3	C2	H8	109.582	C3	C4	H11	110.890
C3	C4	H12	111.274	C3	C4	H13	111.304
C4	C3	H9	109.808	C4	C3	H10	109.880
O5	C1	O6	122.306	H7	C2	H8	108.749
H9	C3	H10	106.828	H11	C4	H12	107.724
H11	C4	H13	107.734	H12	C4	H13	107.745

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

using model chemistry: BLYP/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	0.254
2	C	-0.125
3	C	-0.134
4	C	-0.282
5	O	-0.258
6	O	-0.291
7	H	0.094
8	H	0.087
9	H	0.092
10	H	0.089
11	H	0.094
12	H	0.088
13	H	0.086
14	H	0.206

	x	y	z	Total
	-1.096	1.328	0.136	1.727
CHELPG
AIM
ESP

	x	y	z
x	10.368	0.037	-0.348
y	0.037	8.156	-0.005
z	-0.348	-0.005	7.104

<r²>	212.468
(<r²>)^1/2	14.576

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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