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	-306.591361
Energy at 298.15K	-306.597394
HF Energy	-306.591361
Nuclear repulsion energy	225.906543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3154	3045	0.00
2	A_g	3047	2942	0.00
3	A_g	1783	1722	0.00
4	A_g	1461	1410	0.00
5	A_g	1400	1351	0.00
6	A_g	1272	1228	0.00
7	A_g	1015	980	0.00
8	A_g	682	659	0.00
9	A_g	520	502	0.00
10	A_g	365	352	0.00
11	A_u	3102	2995	5.55
12	A_u	1460	1410	23.62
13	A_u	962	929	4.06
14	A_u	354	342	6.23
15	A_u	112	108	0.07
16	A_u	45	44	11.99
17	B_g	3102	2995	0.00
18	B_g	1465	1415	0.00
19	B_g	1070	1033	0.00
20	B_g	620	599	0.00
21	B_g	109	105	0.00
22	B_u	3155	3045	13.43
23	B_u	3047	2942	0.44
24	B_u	1784	1722	258.17
25	B_u	1462	1412	30.59
26	B_u	1394	1346	71.79
27	B_u	1136	1097	82.38
28	B_u	910	879	27.76
29	B_u	552	532	38.86
30	B_u	242	234	16.26

Atom	x (Å)	y (Å)	z (Å)
C1	-0.080	0.773	0.000
C2	0.080	-0.773	0.000
C3	1.190	1.579	0.000
C4	-1.190	-1.579	0.000
O5	-1.190	1.255	0.000
O6	1.190	-1.255	0.000
H7	0.948	2.639	0.000
H8	-0.948	-2.639	0.000
H9	1.795	1.326	0.873
H10	1.795	1.326	-0.873
H11	-1.795	-1.326	0.873
H12	-1.795	-1.326	-0.873

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5551	1.5033	2.6011	1.2098	2.3927	2.1304	3.5217	2.1410	2.1410	2.8486	2.8486
C2	1.5551		2.6011	1.5033	2.3927	1.2098	3.5217	2.1304	2.8486	2.8486	2.1410	2.1410
C3	1.5033	2.6011		3.9538	2.4011	2.8338	1.0876	4.7292	1.0923	1.0923	4.2559	4.2559
C4	2.6011	1.5033	3.9538		2.8338	2.4011	4.7292	1.0876	4.2559	4.2559	1.0923	1.0923
O5	1.2098	2.3927	2.4011	2.8338		3.4582	2.5471	3.9018	3.1108	3.1108	2.7914	2.7914
O6	2.3927	1.2098	2.8338	2.4011	3.4582		3.9018	2.5471	2.7914	2.7914	3.1108	3.1108
H7	2.1304	3.5217	1.0876	4.7292	2.5471	3.9018		5.6092	1.7900	1.7900	4.9007	4.9007
H8	3.5217	2.1304	4.7292	1.0876	3.9018	2.5471	5.6092		4.9007	4.9007	1.7900	1.7900
H9	2.1410	2.8486	1.0923	4.2559	3.1108	2.7914	1.7900	4.9007		1.7463	4.4642	4.7936
H10	2.1410	2.8486	1.0923	4.2559	3.1108	2.7914	1.7900	4.9007	1.7463		4.7936	4.4642
H11	2.8486	2.1410	4.2559	1.0923	2.7914	3.1108	4.9007	1.7900	4.4642	4.7936		1.7463
H12	2.8486	2.1410	4.2559	1.0923	2.7914	3.1108	4.9007	1.7900	4.7936	4.4642	1.7463

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.515	C1	C2	O6	119.335
C1	C3	H7	109.584	C1	C3	H9	110.140
C1	C3	H10	110.140	C2	C1	C3	116.515
C2	C1	O5	119.335	C2	C4	H8	109.584
C2	C4	H11	110.140	C2	C4	H12	110.140
C3	C1	O5	124.150	C4	C2	O6	124.150
H7	C3	H9	110.398	H7	C3	H10	110.398
H8	C4	H11	110.398	H8	C4	H12	110.398
H9	C3	H10	106.136	H11	C4	H12	106.136

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

using model chemistry: B3LYP/TZVP

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	0.165
2	C	0.165
3	C	-0.355
4	C	-0.355
5	O	-0.250
6	O	-0.250
7	H	0.152
8	H	0.152
9	H	0.144
10	H	0.144
11	H	0.144
12	H	0.144

	x	y	z
x	9.031	0.055	0.000
y	0.055	8.165	0.000
z	0.000	0.000	5.520

<r²>	163.690
(<r²>)^1/2	12.794

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

using model chemistry: B3LYP/TZVP

States and conformations

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