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	-307.471497
Energy at 298.15K	-307.481007
HF Energy	-307.471497
Nuclear repulsion energy	238.031007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3705	3705	53.20
2	A	3167	3167	27.62
3	A	3158	3158	24.53
4	A	3151	3151	17.55
5	A	3129	3129	0.47
6	A	3089	3089	21.58
7	A	3077	3077	3.54
8	A	3069	3069	20.46
9	A	1807	1807	287.64
10	A	1556	1556	10.48
11	A	1550	1550	10.98
12	A	1545	1545	2.58
13	A	1519	1519	7.30
14	A	1464	1464	5.90
15	A	1417	1417	11.90
16	A	1409	1409	78.43
17	A	1351	1351	2.16
18	A	1339	1339	3.52
19	A	1289	1289	0.95
20	A	1210	1210	110.12
21	A	1152	1152	9.55
22	A	1118	1118	113.48
23	A	1084	1084	23.31
24	A	952	952	3.44
25	A	922	922	2.23
26	A	890	890	11.53
27	A	783	783	9.39
28	A	710	710	79.12
29	A	633	633	112.44
30	A	576	576	59.11
31	A	442	442	4.78
32	A	344	344	1.92
33	A	251	251	0.06
34	A	197	197	0.08
35	A	99	99	0.13
36	A	55	55	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.181	-0.156	0.062
C2	-0.232	-0.491	0.429
C3	-1.266	0.310	-0.381
C4	-2.694	-0.076	0.009
O5	1.425	1.192	0.143
O6	2.054	-0.949	-0.276
H7	-0.362	-1.565	0.280
H8	-0.369	-0.275	1.496
H9	-1.108	0.127	-1.450
H10	-1.097	1.377	-0.212
H11	-3.427	0.495	-0.567
H12	-2.877	-1.140	-0.174
H13	-2.874	0.119	1.071
H14	2.350	1.398	-0.101

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4981	2.5301	3.8766	1.3728	1.2269	2.1011	2.1147	2.7582	2.7595	4.6965	4.1822	4.1881	1.9515
C2	1.4981		1.5379	2.5318	2.3793	2.4364	1.0925	1.0971	2.1633	2.1556	3.4888	2.7891	2.7864	3.2428
C3	2.5301	1.5379		1.5299	2.8799	3.5524	2.1834	2.1612	1.0961	1.0939	2.1772	2.1770	2.1751	3.7864
C4	3.8766	2.5318	1.5299		4.3121	4.8366	2.7799	2.7680	2.1643	2.1708	1.0930	1.0947	1.0949	5.2563
O5	1.3728	2.3793	2.8799	4.3121		2.2707	3.2889	2.6837	3.1763	2.5531	4.9531	4.9036	4.5275	0.9784
O6	1.2269	2.4364	3.5524	4.8366	2.2707		2.5553	3.0766	3.5407	3.9171	5.6761	4.9361	5.2198	2.3718
H7	2.1011	1.0925	2.1834	2.7799	3.2889	2.5553		1.7729	2.5319	3.0720	3.7886	2.5902	3.1258	4.0350
H8	2.1147	1.0971	2.1612	2.7680	2.6837	3.0766	1.7729		3.0642	2.4855	3.7691	3.1351	2.5721	3.5694
H9	2.7582	2.1633	1.0961	2.1643	3.1763	3.5407	2.5319	3.0642		1.7597	2.5087	2.5222	3.0781	3.9236
H10	2.7595	2.1556	1.0939	2.1708	2.5531	3.9171	3.0720	2.4855	1.7597		2.5171	3.0832	2.5277	3.4485
H11	4.6965	3.4888	2.1772	1.0930	4.9531	5.6761	3.7886	3.7691	2.5087	2.5171		1.7692	1.7692	5.8659
H12	4.1822	2.7891	2.1770	1.0947	4.9036	4.9361	2.5902	3.1351	2.5222	3.0832	1.7692		1.7700	5.8109
H13	4.1881	2.7864	2.1751	1.0949	4.5275	5.2198	3.1258	2.5721	3.0781	2.5277	1.7692	1.7700		5.5049
H14	1.9515	3.2428	3.7864	5.2563	0.9784	2.3718	4.0350	3.5694	3.9236	3.4485	5.8659	5.8109	5.5049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.888	C1	C2	H7	107.365
C1	C2	H8	108.156	C1	O5	H14	111.082
C2	C1	O5	111.867	C2	C1	O6	126.504
C2	C3	C4	111.236	C2	C3	H9	109.278
C2	C3	H10	108.813	C3	C2	H7	111.083
C3	C2	H8	109.065	C3	C4	H11	111.121
C3	C4	H12	111.004	C3	C4	H13	110.837
C4	C3	H9	109.910	C4	C3	H10	110.558
O5	C1	O6	121.628	H7	C2	H8	108.135
H9	C3	H10	106.938	H11	C4	H12	107.943
H11	C4	H13	107.920	H12	C4	H13	107.877

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

using model chemistry: M06-2X/6-31G

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	0.489
2	C	-0.318
3	C	-0.291
4	C	-0.444
5	O	-0.595
6	O	-0.424
7	H	0.186
8	H	0.190
9	H	0.158
10	H	0.183
11	H	0.157
12	H	0.151
13	H	0.150
14	H	0.408

	x	y	z	Total
	-1.279	1.285	0.345	1.845
CHELPG
AIM
ESP

	x	y	z
x	8.102	-0.208	-0.349
y	-0.208	6.919	0.166
z	-0.349	0.166	5.489

<r²>	209.190
(<r²>)^1/2	14.463

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

using model chemistry: M06-2X/6-31G

States and conformations

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