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	-306.126676
Energy at 298.15K	-306.135963
HF Energy	-306.126676
Nuclear repulsion energy	240.556205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3632	3574	50.60
2	A	3072	3023	15.78
3	A	3059	3010	26.45
4	A	3047	2998	1.19
5	A	3024	2975	0.18
6	A	2987	2939	21.17
7	A	2975	2927	13.76
8	A	2962	2915	1.91
9	A	1838	1809	269.87
10	A	1435	1412	7.22
11	A	1424	1401	9.68
12	A	1416	1393	3.83
13	A	1383	1360	1.83
14	A	1365	1343	85.90
15	A	1345	1324	2.66
16	A	1325	1304	3.53
17	A	1266	1245	1.90
18	A	1224	1204	3.59
19	A	1197	1178	12.16
20	A	1162	1143	125.75
21	A	1103	1085	17.78
22	A	1071	1054	1.26
23	A	1052	1036	36.56
24	A	925	910	1.79
25	A	864	850	8.08
26	A	844	831	1.95
27	A	733	721	43.61
28	A	699	687	37.61
29	A	606	597	50.40
30	A	547	539	31.87
31	A	434	427	4.82
32	A	333	327	0.90
33	A	251	247	0.01
34	A	183	180	0.01
35	A	100	99	0.13
36	A	39	38	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	1.188	-0.145	0.033
C2	-0.222	-0.575	0.260
C3	-1.272	0.373	-0.278
C4	-2.670	-0.111	0.022
O5	1.327	1.188	0.136
O6	2.123	-0.871	-0.199
H7	-0.324	-1.589	-0.161
H8	-0.354	-0.684	1.355
H9	-1.134	0.491	-1.369
H10	-1.100	1.374	0.154
H11	-3.435	0.575	-0.374
H12	-2.852	-1.105	-0.420
H13	-2.834	-0.203	1.109
H14	2.283	1.348	-0.012

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4919	2.5333	3.8580	1.3443	1.2063	2.1000	2.1019	2.7859	2.7494	4.6967	4.1778	4.1641	1.8518
C2	1.4919		1.5131	2.5023	2.3504	2.4079	1.1028	1.1087	2.1489	2.1401	3.4708	2.7679	2.7714	3.1698
C3	2.5333	1.5131		1.5090	2.7554	3.6164	2.1824	2.1512	1.1054	1.1036	2.1746	2.1687	2.1672	3.6959
C4	3.8580	2.5023	1.5090		4.2042	4.8574	2.7789	2.7329	2.1569	2.1643	1.1014	1.1038	1.1040	5.1631
O5	1.3443	2.3504	2.7554	4.2042		2.2333	3.2448	2.7963	2.9679	2.4347	4.8285	4.7999	4.4942	0.9804
O6	1.2063	2.4079	3.6164	4.8574	2.2333		2.5500	2.9304	3.7186	3.9440	5.7456	4.9854	5.1699	2.2331
H7	2.1000	1.1028	2.1824	2.7789	3.2448	2.5500		1.7659	2.5378	3.0794	3.7961	2.5873	3.1361	3.9300
H8	2.1019	1.1087	2.1512	2.7329	2.7963	2.9304	1.7659		3.0671	2.4972	3.7508	3.0936	2.5379	3.5992
H9	2.7859	2.1489	1.1054	2.1569	2.9679	3.7186	2.5378	3.0671		1.7605	2.5081	2.5297	3.0840	3.7750
H10	2.7494	2.1401	1.1036	2.1643	2.4347	3.9440	3.0794	2.4972	1.7605		2.5233	3.0897	2.5308	3.3876
H11	4.6967	3.4708	2.1746	1.1014	4.8285	5.7456	3.7961	3.7508	2.5081	2.5233		1.7796	1.7799	5.7813
H12	4.1778	2.7679	2.1687	1.1038	4.7999	4.9854	2.5873	3.0936	2.5297	3.0897	1.7796		1.7761	5.7059
H13	4.1641	2.7714	2.1672	1.1040	4.4942	5.1699	3.1361	2.5379	3.0840	2.5308	1.7799	1.7761		5.4632
H14	1.8518	3.1698	3.6959	5.1631	0.9804	2.2331	3.9300	3.5992	3.7750	3.3876	5.7813	5.7059	5.4632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.919	C1	C2	H7	107.109
C1	C2	H8	106.922	C1	O5	H14	104.525
C2	C1	O5	111.831	C2	C1	O6	126.023
C2	C3	C4	111.787	C2	C3	H9	109.312
C2	C3	H10	108.728	C3	C2	H7	112.128
C3	C2	H8	109.297	C3	C4	H11	111.874
C3	C4	H12	111.261	C3	C4	H13	111.122
C4	C3	H9	110.222	C4	C3	H10	110.914
O5	C1	O6	122.140	H7	C2	H8	105.970
H9	C3	H10	105.679	H11	C4	H12	107.615
H11	C4	H13	107.624	H12	C4	H13	107.122

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

using model chemistry: LSDA/6-31G(2df,p)

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	0.323
2	C	-0.357
3	C	-0.236
4	C	-0.485
5	O	-0.334
6	O	-0.301
7	H	0.162
8	H	0.167
9	H	0.141
10	H	0.151
11	H	0.151
12	H	0.151
13	H	0.148
14	H	0.318

	x	y	z	Total
	-1.219	1.219	0.314	1.752
CHELPG
AIM
ESP

	x	y	z
x	9.284	0.052	-0.207
y	0.052	7.499	0.014
z	-0.207	0.014	6.120

<r²>	205.730
(<r²>)^1/2	14.343

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

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

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