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	-195.033213
Energy at 298.15K	-195.040142
Nuclear repulsion energy	156.119972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3081	3046	14.85
2	A₁	3058	3023	11.61
3	A₁	2964	2930	64.32
4	A₁	2008	1986	29.64
5	A₁	1469	1452	0.60
6	A₁	1424	1408	7.51
7	A₁	1363	1348	0.52
8	A₁	1279	1265	18.93
9	A₁	996	985	6.54
10	A₁	726	718	0.05
11	A₁	333	329	0.18
12	A₂	3020	2986	0.00
13	A₂	1428	1412	0.00
14	A₂	966	955	0.00
15	A₂	591	585	0.00
16	A₂	158	156	0.00
17	B₁	3129	3093	4.29
18	B₁	3020	2985	38.84
19	B₁	1445	1429	20.15
20	B₁	1054	1042	0.00
21	B₁	987	975	0.19
22	B₁	446	441	0.55
23	B₁	256	253	7.07
24	B₁	173	171	1.96
25	B₂	3080	3045	16.95
26	B₂	2960	2927	22.17
27	B₂	1434	1418	8.76
28	B₂	1347	1332	6.14
29	B₂	1182	1168	6.80
30	B₂	936	925	0.14
31	B₂	827	818	59.70
32	B₂	587	580	11.12
33	B₂	177	175	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.258
C2	0.000	0.000	0.940
H3	-0.934	0.000	2.833
H4	0.934	0.000	2.833
C5	0.000	0.000	-0.382
C6	0.000	1.290	-1.180
C7	0.000	-1.290	-1.180
H8	0.000	2.175	-0.527
H9	0.000	-2.175	-0.527
H10	0.889	1.338	-1.836
H11	-0.889	1.338	-1.836
H12	-0.889	-1.338	-1.836
H13	0.889	-1.338	-1.836

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3184	1.0969	1.0969	2.6402	3.6722	3.6722	3.5334	3.5334	4.3978	4.3978	4.3978	4.3978
C2	1.3184		2.1116	2.1116	1.3218	2.4814	2.4814	2.6230	2.6230	3.2069	3.2069	3.2069	3.2069
H3	1.0969	2.1116		1.8677	3.3485	4.3180	4.3180	4.1101	4.1101	5.1880	4.8576	4.8576	5.1880
H4	1.0969	2.1116	1.8677		3.3485	4.3180	4.3180	4.1101	4.1101	4.8576	5.1880	5.1880	4.8576
C5	2.6402	1.3218	3.3485	3.3485		1.5169	1.5169	2.1796	2.1796	2.1667	2.1667	2.1667	2.1667
C6	3.6722	2.4814	4.3180	4.3180	1.5169		2.5800	1.0999	3.5259	1.1054	1.1054	2.8510	2.8510
C7	3.6722	2.4814	4.3180	4.3180	1.5169	2.5800		3.5259	1.0999	2.8510	2.8510	1.1054	1.1054
H8	3.5334	2.6230	4.1101	4.1101	2.1796	1.0999	3.5259		4.3496	1.7896	1.7896	3.8531	3.8531
H9	3.5334	2.6230	4.1101	4.1101	2.1796	3.5259	1.0999	4.3496		3.8531	3.8531	1.7896	1.7896
H10	4.3978	3.2069	5.1880	4.8576	2.1667	1.1054	2.8510	1.7896	3.8531		1.7772	3.2132	2.6770
H11	4.3978	3.2069	4.8576	5.1880	2.1667	1.1054	2.8510	1.7896	3.8531	1.7772		2.6770	3.2132
H12	4.3978	3.2069	4.8576	5.1880	2.1667	2.8510	1.1054	3.8531	1.7896	3.2132	2.6770		1.7772
H13	4.3978	3.2069	5.1880	4.8576	2.1667	2.8510	1.1054	3.8531	1.7896	2.6770	3.2132	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.642
C2	C1	H4	121.642	C2	C5	C6	121.741
C2	C5	C7	121.741	H3	C1	H4	116.717
C5	C6	H8	111.817	C5	C6	H10	110.448
C5	C6	H11	110.448	C5	C7	H9	111.817
C5	C7	H12	110.448	C5	C7	H13	110.448
C6	C5	C7	116.519	H8	C6	H10	108.487
H8	C6	H11	108.487	H9	C7	H12	108.487
H9	C7	H13	108.487	H10	C6	H11	107.001
H12	C7	H13	107.001

All results from a given calculation for C₅H₈ (1,2-Butadiene, 3-methyl-)

using model chemistry: PBEPBE/6-31+G**

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	-0.575
2	C	0.842
3	H	0.166
4	H	0.166
5	C	-0.343
6	C	-0.665
7	C	-0.665
8	H	0.183
9	H	0.183
10	H	0.177
11	H	0.177
12	H	0.177
13	H	0.177

<r²>	144.909
(<r²>)^1/2	12.038

All results from a given calculation for C5H8 (1,2-Butadiene, 3-methyl-)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for C₅H₈ (1,2-Butadiene, 3-methyl-)