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	-195.228515
Energy at 298.15K	-195.235593
Nuclear repulsion energy	156.821988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	3044	13.67
2	A₁	3123	3013	8.20
3	A₁	3030	2924	59.15
4	A₁	2083	2010	26.65
5	A₁	1495	1443	2.62
6	A₁	1443	1392	6.69
7	A₁	1388	1340	1.32
8	A₁	1308	1263	17.98
9	A₁	1017	982	7.61
10	A₁	749	723	0.15
11	A₁	339	327	0.19
12	A₂	3093	2985	0.00
13	A₂	1441	1390	0.00
14	A₂	984	950	0.00
15	A₂	606	585	0.00
16	A₂	164	158	0.00
17	B₁	3208	3096	3.67
18	B₁	3093	2985	38.44
19	B₁	1458	1407	15.92
20	B₁	1078	1041	0.52
21	B₁	1004	969	0.24
22	B₁	458	442	0.74
23	B₁	263	254	4.46
24	B₁	183	177	1.72
25	B₂	3153	3043	12.78
26	B₂	3026	2920	19.99
27	B₂	1448	1397	6.96
28	B₂	1375	1327	3.27
29	B₂	1229	1186	5.77
30	B₂	958	925	0.35
31	B₂	858	827	47.60
32	B₂	603	582	9.14
33	B₂	183	177	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.244
C2	0.000	0.000	0.933
H3	-0.934	0.000	2.816
H4	0.934	0.000	2.816
C5	0.000	0.000	-0.383
C6	0.000	1.286	-1.171
C7	0.000	-1.286	-1.171
H8	0.000	2.167	-0.516
H9	0.000	-2.167	-0.516
H10	0.887	1.339	-1.827
H11	-0.887	1.339	-1.827
H12	-0.887	-1.339	-1.827
H13	0.887	-1.339	-1.827

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3111	1.0954	1.0954	2.6265	3.6492	3.6492	3.5095	3.5095	4.3758	4.3758	4.3758	4.3758
C2	1.3111		2.1020	2.1020	1.3153	2.4659	2.4659	2.6072	2.6072	3.1926	3.1926	3.1926	3.1926
H3	1.0954	2.1020		1.8687	3.3319	4.2921	4.2921	4.0832	4.0832	5.1633	4.8317	4.8317	5.1633
H4	1.0954	2.1020	1.8687		3.3319	4.2921	4.2921	4.0832	4.0832	4.8317	5.1633	5.1633	4.8317
C5	2.6265	1.3153	3.3319	3.3319		1.5085	1.5085	2.1715	2.1715	2.1595	2.1595	2.1595	2.1595
C6	3.6492	2.4659	4.2921	4.2921	1.5085		2.5718	1.0981	3.5148	1.1039	1.1039	2.8467	2.8467
C7	3.6492	2.4659	4.2921	4.2921	1.5085	2.5718		3.5148	1.0981	2.8467	2.8467	1.1039	1.1039
H8	3.5095	2.6072	4.0832	4.0832	2.1715	1.0981	3.5148		4.3347	1.7860	1.7860	3.8464	3.8464
H9	3.5095	2.6072	4.0832	4.0832	2.1715	3.5148	1.0981	4.3347		3.8464	3.8464	1.7860	1.7860
H10	4.3758	3.1926	5.1633	4.8317	2.1595	1.1039	2.8467	1.7860	3.8464		1.7733	3.2112	2.6772
H11	4.3758	3.1926	4.8317	5.1633	2.1595	1.1039	2.8467	1.7860	3.8464	1.7733		2.6772	3.2112
H12	4.3758	3.1926	4.8317	5.1633	2.1595	2.8467	1.1039	3.8464	1.7860	3.2112	2.6772		1.7733
H13	4.3758	3.1926	5.1633	4.8317	2.1595	2.8467	1.1039	3.8464	1.7860	2.6772	3.2112	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.464
C2	C1	H4	121.464	C2	C5	C6	121.522
C2	C5	C7	121.522	H3	C1	H4	117.072
C5	C6	H8	111.866	C5	C6	H10	110.556
C5	C6	H11	110.556	C5	C7	H9	111.866
C5	C7	H12	110.556	C5	C7	H13	110.556
C6	C5	C7	116.955	H8	C6	H10	108.409
H8	C6	H11	108.409	H9	C7	H12	108.409
H9	C7	H13	108.409	H10	C6	H11	106.879
H12	C7	H13	106.879

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.120
2	C	0.129
3	H	0.067
4	H	0.067
5	C	-0.424
6	C	-0.008
7	C	-0.008
8	H	0.043
9	H	0.043
10	H	0.052
11	H	0.052
12	H	0.052
13	H	0.052

<r²>	143.099
(<r²>)^1/2	11.962

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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