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	-32.046174
Energy at 298.15K	-32.053604
Nuclear repulsion energy	85.387411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3285	2968	39.96
2	A₁	3284	2967	12.62
3	A₁	3178	2871	98.84
4	A₁	2171	1961	42.31
5	A₁	1640	1482	0.25
6	A₁	1599	1445	2.39
7	A₁	1552	1402	6.04
8	A₁	1407	1271	28.61
9	A₁	1106	999	2.99
10	A₁	768	694	0.03
11	A₁	357	323	0.03
12	A₂	3226	2915	0.00
13	A₂	1607	1452	0.00
14	A₂	1087	982	0.00
15	A₂	661	597	0.00
16	A₂	170	154	0.00
17	B₁	3367	3042	12.78
18	B₁	3231	2919	95.69
19	B₁	1623	1467	13.25
20	B₁	1200	1084	1.24
21	B₁	1121	1013	3.29
22	B₁	509	460	0.02
23	B₁	292	264	8.41
24	B₁	191	172	1.11
25	B₂	3282	2965	33.60
26	B₂	3173	2866	28.66
27	B₂	1617	1461	4.66
28	B₂	1538	1390	1.11
29	B₂	1310	1184	5.85
30	B₂	1043	943	0.09
31	B₂	988	893	59.78
32	B₂	658	594	18.32
33	B₂	207	187	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.268
C2	0.000	0.000	0.962
H3	-0.922	0.000	2.828
H4	0.922	0.000	2.828
C5	0.000	0.000	-0.342
C6	0.000	1.295	-1.139
C7	0.000	-1.295	-1.139
H8	0.000	2.163	-0.488
H9	0.000	-2.163	-0.488
H10	0.877	1.344	-1.781
H11	-0.877	1.344	-1.781
H12	-0.877	-1.344	-1.781
H13	0.877	-1.344	-1.781

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3053	1.0792	1.0792	2.6094	3.6444	3.6444	3.5033	3.5033	4.3557	4.3557	4.3557	4.3557
C2	1.3053		2.0814	2.0814	1.3041	2.4683	2.4683	2.6041	2.6041	3.1788	3.1788	3.1788	3.1788
H3	1.0792	2.0814		1.8445	3.3014	4.2738	4.2738	4.0654	4.0654	5.1278	4.8019	4.8019	5.1278
H4	1.0792	2.0814	1.8445		3.3014	4.2738	4.2738	4.0654	4.0654	4.8019	5.1278	5.1278	4.8019
C5	2.6094	1.3041	3.3014	3.3014		1.5210	1.5210	2.1675	2.1675	2.1562	2.1562	2.1562	2.1562
C6	3.6444	2.4683	4.2738	4.2738	1.5210		2.5910	1.0837	3.5186	1.0887	1.0887	2.8548	2.8548
C7	3.6444	2.4683	4.2738	4.2738	1.5210	2.5910		3.5186	1.0837	2.8548	2.8548	1.0887	1.0887
H8	3.5033	2.6041	4.0654	4.0654	2.1675	1.0837	3.5186		4.3250	1.7639	1.7639	3.8389	3.8389
H9	3.5033	2.6041	4.0654	4.0654	2.1675	3.5186	1.0837	4.3250		3.8389	3.8389	1.7639	1.7639
H10	4.3557	3.1788	5.1278	4.8019	2.1562	1.0887	2.8548	1.7639	3.8389		1.7545	3.2099	2.6880
H11	4.3557	3.1788	4.8019	5.1278	2.1562	1.0887	2.8548	1.7639	3.8389	1.7545		2.6880	3.2099
H12	4.3557	3.1788	4.8019	5.1278	2.1562	2.8548	1.0887	3.8389	1.7639	3.2099	2.6880		1.7545
H13	4.3557	3.1788	5.1278	4.8019	2.1562	2.8548	1.0887	3.8389	1.7639	2.6880	3.2099	1.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.293
C2	C1	H4	121.293	C2	C5	C6	121.598
C2	C5	C7	121.598	H3	C1	H4	117.414
C5	C6	H8	111.536	C5	C6	H10	110.327
C5	C6	H11	110.327	C5	C7	H9	111.536
C5	C7	H12	110.327	C5	C7	H13	110.327
C6	C5	C7	116.803	H8	C6	H10	108.580
H8	C6	H11	108.580	H9	C7	H12	108.580
H9	C7	H13	108.580	H10	C6	H11	107.373
H12	C7	H13	107.373

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

using model chemistry: HF/CEP-121G*

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	-0.752
2	C	0.247
3	H	0.187
4	H	0.187
5	C	0.126
6	C	-0.519
7	C	-0.519
8	H	0.199
9	H	0.199
10	H	0.162
11	H	0.162
12	H	0.162
13	H	0.162

<r²>	118.774
(<r²>)^1/2	10.898

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

using model chemistry: HF/CEP-121G*

States and conformations

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