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	-305.638178
Energy at 298.15K	-305.644310
Nuclear repulsion energy	225.512252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3240	3051	0.00
2	A_g	3124	2941	0.00
3	A_g	1829	1722	0.00
4	A_g	1520	1431	0.00
5	A_g	1455	1370	0.00
6	A_g	1346	1268	0.00
7	A_g	1045	984	0.00
8	A_g	712	670	0.00
9	A_g	538	507	0.00
10	A_g	368	346	0.00
11	A_u	3203	3015	10.19
12	A_u	1523	1434	14.84
13	A_u	999	940	2.66
14	A_u	351	331	7.37
15	A_u	121	114	0.07
16	A_u	57	54	9.37
17	B_g	3203	3015	0.00
18	B_g	1526	1436	0.00
19	B_g	1094	1029	0.00
20	B_g	623	587	0.00
21	B_g	120	113	0.00
22	B_u	3241	3051	15.21
23	B_u	3124	2941	2.74
24	B_u	1808	1702	167.60
25	B_u	1520	1431	22.29
26	B_u	1446	1361	40.03
27	B_u	1172	1103	74.68
28	B_u	945	889	14.88
29	B_u	546	514	42.97
30	B_u	242	228	15.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.077	0.767	0.000
C2	0.077	-0.767	0.000
C3	1.198	1.573	0.000
C4	-1.198	-1.573	0.000
O5	-1.198	1.254	0.000
O6	1.198	-1.254	0.000
H7	0.952	2.631	0.000
H8	-0.952	-2.631	0.000
H9	1.796	1.322	0.876
H10	1.796	1.322	-0.876
H11	-1.796	-1.322	0.876
H12	-1.796	-1.322	-0.876

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5415	1.5079	2.5943	1.2220	2.3890	2.1296	3.5092	2.1407	2.1407	2.8434	2.8434
C2	1.5415		2.5943	1.5079	2.3890	1.2220	3.5092	2.1296	2.8434	2.8434	2.1407	2.1407
C3	1.5079	2.5943		3.9537	2.4166	2.8264	1.0867	4.7220	1.0901	1.0901	4.2552	4.2552
C4	2.5943	1.5079	3.9537		2.8264	2.4166	4.7220	1.0867	4.2552	4.2552	1.0901	1.0901
O5	1.2220	2.3890	2.4166	2.8264		3.4678	2.5535	3.8928	3.1200	3.1200	2.7853	2.7853
O6	2.3890	1.2220	2.8264	2.4166	3.4678		3.8928	2.5535	2.7853	2.7853	3.1200	3.1200
H7	2.1296	3.5092	1.0867	4.7220	2.5535	3.8928		5.5968	1.7873	1.7873	4.8935	4.8935
H8	3.5092	2.1296	4.7220	1.0867	3.8928	2.5535	5.5968		4.8935	4.8935	1.7873	1.7873
H9	2.1407	2.8434	1.0901	4.2552	3.1200	2.7853	1.7873	4.8935		1.7521	4.4597	4.7915
H10	2.1407	2.8434	1.0901	4.2552	3.1200	2.7853	1.7873	4.8935	1.7521		4.7915	4.4597
H11	2.8434	2.1407	4.2552	1.0901	2.7853	3.1200	4.8935	1.7873	4.4597	4.7915		1.7521
H12	2.8434	2.1407	4.2552	1.0901	2.7853	3.1200	4.8935	1.7873	4.7915	4.4597	1.7521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.580	C1	C2	O6	119.197
C1	C3	H7	109.248	C1	C3	H9	109.924
C1	C3	H10	109.924	C2	C1	C3	116.580
C2	C1	O5	119.197	C2	C4	H8	109.248
C2	C4	H11	109.924	C2	C4	H12	109.924
C3	C1	O5	124.224	C4	C2	O6	124.224
H7	C3	H9	110.385	H7	C3	H10	110.385
H8	C4	H11	110.385	H8	C4	H12	110.385
H9	C3	H10	106.953	H11	C4	H12	106.953

All results from a given calculation for C₄H₆O₂ (2,3-Butanedione)

using model chemistry: QCISD/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

All results from a given calculation for C4H6O2 (2,3-Butanedione)

using model chemistry: QCISD/6-31G**

States and conformations

All results from a given calculation for C₄H₆O₂ (2,3-Butanedione)