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	-195.300659
Energy at 298.15K	-195.307749
Nuclear repulsion energy	156.552319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3131	3037	15.78
2	A₁	3107	3014	9.45
3	A₁	3016	2925	64.75
4	A₁	2070	2008	24.55
5	A₁	1496	1451	2.24
6	A₁	1447	1404	4.57
7	A₁	1394	1353	2.44
8	A₁	1309	1269	18.03
9	A₁	1019	988	6.72
10	A₁	741	718	0.10
11	A₁	340	330	0.11
12	A₂	3066	2974	0.00
13	A₂	1444	1400	0.00
14	A₂	989	959	0.00
15	A₂	606	588	0.00
16	A₂	165	160	0.00
17	B₁	3187	3092	5.62
18	B₁	3067	2975	47.10
19	B₁	1460	1416	13.58
20	B₁	1083	1050	0.28
21	B₁	1012	982	0.36
22	B₁	459	445	0.58
23	B₁	264	256	3.63
24	B₁	185	180	1.54
25	B₂	3130	3036	16.17
26	B₂	3011	2921	19.34
27	B₂	1451	1407	6.48
28	B₂	1380	1338	1.66
29	B₂	1215	1179	6.21
30	B₂	960	931	0.17
31	B₂	861	835	43.70
32	B₂	603	585	9.03
33	B₂	185	179	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.247
C2	0.000	0.000	0.935
H3	-0.934	0.000	2.820
H4	0.934	0.000	2.820
C5	0.000	0.000	-0.380
C6	0.000	1.289	-1.174
C7	0.000	-1.289	-1.174
H8	0.000	2.172	-0.521
H9	0.000	-2.172	-0.521
H10	0.887	1.340	-1.831
H11	-0.887	1.340	-1.831
H12	-0.887	-1.340	-1.831
H13	0.887	-1.340	-1.831

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3121	1.0957	1.0957	2.6276	3.6565	3.6565	3.5189	3.5189	4.3834	4.3834	4.3834	4.3834
C2	1.3121		2.1036	2.1036	1.3155	2.4722	2.4722	2.6152	2.6152	3.1991	3.1991	3.1991	3.1991
H3	1.0957	2.1036		1.8680	3.3339	4.3000	4.3000	4.0933	4.0933	5.1715	4.8405	4.8405	5.1715
H4	1.0957	2.1036	1.8680		3.3339	4.3000	4.3000	4.0933	4.0933	4.8405	5.1715	5.1715	4.8405
C5	2.6276	1.3155	3.3339	3.3339		1.5139	1.5139	2.1768	2.1768	2.1649	2.1649	2.1649	2.1649
C6	3.6565	2.4722	4.3000	4.3000	1.5139		2.5778	1.0987	3.5222	1.1048	1.1048	2.8511	2.8511
C7	3.6565	2.4722	4.3000	4.3000	1.5139	2.5778		3.5222	1.0987	2.8511	2.8511	1.1048	1.1048
H8	3.5189	2.6152	4.0933	4.0933	2.1768	1.0987	3.5222		4.3444	1.7875	1.7875	3.8520	3.8520
H9	3.5189	2.6152	4.0933	4.0933	2.1768	3.5222	1.0987	4.3444		3.8520	3.8520	1.7875	1.7875
H10	4.3834	3.1991	5.1715	4.8405	2.1649	1.1048	2.8511	1.7875	3.8520		1.7741	3.2139	2.6798
H11	4.3834	3.1991	4.8405	5.1715	2.1649	1.1048	2.8511	1.7875	3.8520	1.7741		2.6798	3.2139
H12	4.3834	3.1991	4.8405	5.1715	2.1649	2.8511	1.1048	3.8520	1.7875	3.2139	2.6798		1.7741
H13	4.3834	3.1991	5.1715	4.8405	2.1649	2.8511	1.1048	3.8520	1.7875	2.6798	3.2139	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.521
C2	C1	H4	121.521	C2	C5	C6	121.639
C2	C5	C7	121.639	H3	C1	H4	116.958
C5	C6	H8	111.873	C5	C6	H10	110.552
C5	C6	H11	110.552	C5	C7	H9	111.873
C5	C7	H12	110.552	C5	C7	H13	110.552
C6	C5	C7	116.722	H8	C6	H10	108.437
H8	C6	H11	108.437	H9	C7	H12	108.437
H9	C7	H13	108.437	H10	C6	H11	106.823
H12	C7	H13	106.823

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

using model chemistry: B3LYP/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	-0.067
2	C	0.114
3	H	0.042
4	H	0.042
5	C	-0.389
6	C	0.054
7	C	0.054
8	H	0.017
9	H	0.017
10	H	0.029
11	H	0.029
12	H	0.029
13	H	0.029

<r²>	143.809
(<r²>)^1/2	11.992

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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