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	-195.222697
Energy at 298.15K	-195.229791
HF Energy	-195.222697
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3169	3006	22.90
2	A₁	3167	3004	5.14
3	A₁	3057	2899	58.45
4	A₁	2117	2008	25.97
5	A₁	1547	1467	0.99
6	A₁	1505	1427	4.17
7	A₁	1447	1372	1.06
8	A₁	1345	1276	17.82
9	A₁	1043	989	7.32
10	A₁	751	713	0.03
11	A₁	345	328	0.14
12	A₂	3116	2955	0.00
13	A₂	1512	1434	0.00
14	A₂	1021	969	0.00
15	A₂	625	593	0.00
16	A₂	150	142	0.00
17	B₁	3244	3077	6.80
18	B₁	3117	2956	48.70
19	B₁	1529	1450	17.76
20	B₁	1121	1063	0.37
21	B₁	1048	994	0.27
22	B₁	473	448	0.42
23	B₁	273	259	4.12
24	B₁	166	157	1.56
25	B₂	3168	3005	16.92
26	B₂	3053	2896	18.98
27	B₂	1512	1434	6.91
28	B₂	1433	1359	4.95
29	B₂	1241	1178	4.24
30	B₂	984	933	0.36
31	B₂	893	847	55.37
32	B₂	616	585	8.59
33	B₂	185	176	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.240
C2	0.000	0.000	0.933
H3	-0.928	0.000	2.809
H4	0.928	0.000	2.809
C5	0.000	0.000	-0.377
C6	0.000	1.286	-1.172
C7	0.000	-1.286	-1.172
H8	0.000	2.162	-0.520
H9	0.000	-2.162	-0.520
H10	0.883	1.334	-1.821
H11	-0.883	1.334	-1.821
H12	-0.883	-1.334	-1.821
H13	0.883	-1.334	-1.821

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3076	1.0884	1.0884	2.6169	3.6465	3.6465	3.5059	3.5059	4.3651	4.3651	4.3651	4.3651
C2	1.3076		2.0931	2.0931	1.3094	2.4664	2.4664	2.6046	2.6046	3.1847	3.1847	3.1847	3.1847
H3	1.0884	2.0931		1.8564	3.3179	4.2850	4.2850	4.0759	4.0759	5.1474	4.8183	4.8183	5.1474
H4	1.0884	2.0931	1.8564		3.3179	4.2850	4.2850	4.0759	4.0759	4.8183	5.1474	5.1474	4.8183
C5	2.6169	1.3094	3.3179	3.3179		1.5119	1.5119	2.1669	2.1669	2.1553	2.1553	2.1553	2.1553
C6	3.6465	2.4664	4.2850	4.2850	1.5119		2.5715	1.0928	3.5092	1.0972	1.0972	2.8395	2.8395
C7	3.6465	2.4664	4.2850	4.2850	1.5119	2.5715		3.5092	1.0928	2.8395	2.8395	1.0972	1.0972
H8	3.5059	2.6046	4.0759	4.0759	2.1669	1.0928	3.5092		4.3244	1.7780	1.7780	3.8335	3.8335
H9	3.5059	2.6046	4.0759	4.0759	2.1669	3.5092	1.0928	4.3244		3.8335	3.8335	1.7780	1.7780
H10	4.3651	3.1847	5.1474	4.8183	2.1553	1.0972	2.8395	1.7780	3.8335		1.7667	3.1993	2.6672
H11	4.3651	3.1847	4.8183	5.1474	2.1553	1.0972	2.8395	1.7780	3.8335	1.7667		2.6672	3.1993
H12	4.3651	3.1847	4.8183	5.1474	2.1553	2.8395	1.0972	3.8335	1.7780	3.1993	2.6672		1.7667
H13	4.3651	3.1847	5.1474	4.8183	2.1553	2.8395	1.0972	3.8335	1.7780	2.6672	3.1993	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.483
C2	C1	H4	121.483	C2	C5	C6	121.742
C2	C5	C7	121.742	H3	C1	H4	117.033
C5	C6	H8	111.587	C5	C6	H10	110.385
C5	C6	H11	110.385	C5	C7	H9	111.587
C5	C7	H12	110.385	C5	C7	H13	110.385
C6	C5	C7	116.516	H8	C6	H10	108.560
H8	C6	H11	108.560	H9	C7	H12	108.560
H9	C7	H13	108.560	H10	C6	H11	107.235
H12	C7	H13	107.235

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

using model chemistry: wB97X-D/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	-0.581
2	C	0.259
3	H	0.183
4	H	0.183
5	C	-0.039
6	C	-0.534
7	C	-0.534
8	H	0.186
9	H	0.186
10	H	0.172
11	H	0.172
12	H	0.172
13	H	0.172

<r²>	142.391
(<r²>)^1/2	11.933

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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