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	-157.290788
Energy at 298.15K	-157.298545
HF Energy	-157.290788
Nuclear repulsion energy	115.981414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3105	3004	0.00
2	A_g	3085	2985	0.00
3	A_g	3010	2913	0.00
4	A_g	1736	1680	0.00
5	A_g	1489	1441	0.00
6	A_g	1415	1369	0.00
7	A_g	1337	1293	0.00
8	A_g	1167	1130	0.00
9	A_g	874	846	0.00
10	A_g	502	486	0.00
11	A_u	3049	2950	41.26
12	A_u	1480	1432	12.80
13	A_u	1071	1037	2.13
14	A_u	999	967	37.65
15	A_u	247	239	3.71
16	A_u	179	173	1.22
17	B_g	3050	2951	0.00
18	B_g	1480	1432	0.00
19	B_g	1075	1040	0.00
20	B_g	764	739	0.00
21	B_g	231	224	0.00
22	B_u	3115	3014	68.96
23	B_u	3084	2983	18.75
24	B_u	3010	2912	71.56
25	B_u	1497	1449	19.47
26	B_u	1414	1368	3.70
27	B_u	1334	1291	5.15
28	B_u	1072	1037	3.39
29	B_u	990	958	14.25
30	B_u	283	273	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.324	0.580	0.000
C2	-0.324	-0.580	0.000
C3	-0.324	1.933	0.000
C4	0.324	-1.933	0.000
H5	1.411	0.574	0.000
H6	-1.411	-0.574	0.000
H7	-1.411	1.854	0.000
H8	1.411	-1.854	0.000
H9	-0.024	2.513	0.877
H10	-0.024	2.513	-0.877
H11	0.024	-2.513	0.877
H12	0.024	-2.513	-0.877

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3286	1.4999	2.5135	1.0873	2.0830	2.1521	2.6663	2.1505	2.1505	3.2286	3.2286
C2	1.3286		2.5135	1.4999	2.0830	1.0873	2.6663	2.1521	3.2286	3.2286	2.1505	2.1505
C3	1.4999	2.5135		3.9204	2.2038	2.7325	1.0901	4.1659	1.0928	1.0928	4.5450	4.5450
C4	2.5135	1.4999	3.9204		2.7325	2.2038	4.1659	1.0901	4.5450	4.5450	1.0928	1.0928
H5	1.0873	2.0830	2.2038	2.7325		3.0458	3.0987	2.4279	2.5670	2.5670	3.4950	3.4950
H6	2.0830	1.0873	2.7325	2.2038	3.0458		2.4279	3.0987	3.4950	3.4950	2.5670	2.5670
H7	2.1521	2.6663	1.0901	4.1659	3.0987	2.4279		4.6600	1.7676	1.7676	4.6797	4.6797
H8	2.6663	2.1521	4.1659	1.0901	2.4279	3.0987	4.6600		4.6797	4.6797	1.7676	1.7676
H9	2.1505	3.2286	1.0928	4.5450	2.5670	3.4950	1.7676	4.6797		1.7542	5.0254	5.3228
H10	2.1505	3.2286	1.0928	4.5450	2.5670	3.4950	1.7676	4.6797	1.7542		5.3228	5.0254
H11	3.2286	2.1505	4.5450	1.0928	3.4950	2.5670	4.6797	1.7676	5.0254	5.3228		1.7542
H12	3.2286	2.1505	4.5450	1.0928	3.4950	2.5670	4.6797	1.7676	5.3228	5.0254	1.7542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.298	C1	C2	H6	118.796
C1	C3	H7	111.402	C1	C3	H9	111.108
C1	C3	H10	111.108	C2	C1	C3	125.298
C2	C1	H5	118.796	C2	C4	H8	111.402
C2	C4	H11	111.108	C2	C4	H12	111.108
C3	C1	H5	115.906	C4	C2	H6	115.906
H7	C3	H9	108.139	H7	C3	H10	108.139
H8	C4	H11	108.139	H8	C4	H12	108.139
H9	C3	H10	106.760	H11	C4	H12	106.760

All results from a given calculation for CH₃CHCHCH₃ (2-Butene, (E)-)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.201
2	C	-0.201
3	C	-0.606
4	C	-0.606
5	H	0.183
6	H	0.183
7	H	0.216
8	H	0.216
9	H	0.204
10	H	0.204
11	H	0.204
12	H	0.204

	x	y	z
x	7.233	0.192	0.000
y	0.192	10.580	0.000
z	0.000	0.000	6.222

<r²>	111.875
(<r²>)^1/2	10.577

All results from a given calculation for CH3CHCHCH3 (2-Butene, (E)-)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHCHCH₃ (2-Butene, (E)-)