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	-195.296326
Energy at 298.15K	-195.303861
HF Energy	-195.296326
Nuclear repulsion energy	155.726645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	3100	12.82
2	A	3173	3031	4.79
3	A	3155	3013	2.97
4	A	3044	2907	19.80
5	A	1744	1666	0.93
6	A	1481	1414	9.26
7	A	1455	1390	0.51
8	A	1332	1272	0.24
9	A	1279	1222	0.01
10	A	1102	1052	2.89
11	A	1032	986	10.25
12	A	958	915	46.42
13	A	923	882	11.04
14	A	683	652	13.06
15	A	384	367	0.49
16	A	291	278	0.26
17	A	75	72	0.01
18	B	3246	3100	15.81
19	B	3173	3030	10.22
20	B	3155	3013	19.66
21	B	3090	2951	12.67
22	B	1731	1653	30.74
23	B	1463	1397	6.07
24	B	1345	1285	0.27
25	B	1318	1259	2.84
26	B	1181	1128	3.76
27	B	1036	990	14.97
28	B	981	937	5.25
29	B	954	911	47.89
30	B	905	864	9.33
31	B	609	582	14.20
32	B	462	441	3.20
33	B	98	93	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.664
C2	0.000	1.244	-0.179
C3	0.000	-1.244	-0.179
C4	0.956	2.158	-0.175
C5	-0.956	-2.158	-0.175
H6	-0.882	-0.005	1.313
H7	0.882	0.005	1.313
H8	-0.854	1.365	-0.840
H9	0.854	-1.365	-0.840
H10	0.905	3.035	-0.810
H11	-0.905	-3.035	-0.810
H12	1.825	2.067	0.468
H13	-1.825	-2.067	0.468

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5026	1.5026	2.5052	2.5052	1.0945	1.0945	2.2036	2.2036	3.4928	3.4928	2.7646	2.7646
C2	1.5026		2.4875	1.3229	3.5339	2.1358	2.1302	1.0870	2.8233	2.1032	4.4182	2.1044	3.8357
C3	1.5026	2.4875		3.5339	1.3229	2.1302	2.1358	2.8233	1.0870	4.4182	2.1032	3.8357	2.1044
C4	2.5052	1.3229	3.5339		4.7211	3.2045	2.6186	2.0853	3.5869	1.0831	5.5526	1.0853	5.0993
C5	2.5052	3.5339	1.3229	4.7211		2.6186	3.2045	3.5869	2.0853	5.5526	1.0831	5.0993	1.0853
H6	1.0945	2.1358	2.1302	3.2045	2.6186		1.7631	2.5521	3.0820	4.1151	3.6993	3.5118	2.4202
H7	1.0945	2.1302	2.1358	2.6186	3.2045	1.7631		3.0820	2.5521	3.6993	4.1151	2.4202	3.5118
H8	2.2036	1.0870	2.8233	2.0853	3.5869	2.5521	3.0820		3.2200	2.4256	4.3996	3.0635	3.7991
H9	2.2036	2.8233	1.0870	3.5869	2.0853	3.0820	2.5521	3.2200		4.3996	2.4256	3.7991	3.0635
H10	3.4928	2.1032	4.4182	1.0831	5.5526	4.1151	3.6993	2.4256	4.3996		6.3332	1.8481	5.9257
H11	3.4928	4.4182	2.1032	5.5526	1.0831	3.6993	4.1151	4.3996	2.4256	6.3332		5.9257	1.8481
H12	2.7646	2.1044	3.8357	1.0853	5.0993	3.5118	2.4202	3.0635	3.7991	1.8481	5.9257		5.5153
H13	2.7646	3.8357	2.1044	5.0993	1.0853	2.4202	3.5118	3.7991	3.0635	5.9257	1.8481	5.5153

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.785	C1	C2	H8	115.692
C1	C3	C5	124.785	C1	C3	H9	115.692
C2	C1	C3	111.731	C2	C1	H6	109.647
C2	C1	H7	109.205	C2	C4	H10	121.571
C2	C4	H12	121.502	C3	C1	H6	109.205
C3	C1	H7	109.647	C3	C5	H11	121.571
C3	C5	H13	121.502	C4	C2	H8	119.517
C5	C3	H9	119.517	H6	C1	H7	107.302
H10	C4	H12	116.926	H11	C5	H13	116.926

All results from a given calculation for C₅H₈ (1,4-Pentadiene)

using model chemistry: wB97X-D/TZVP

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	-0.303
2	C	-0.083
3	C	-0.083
4	C	-0.292
5	C	-0.292
6	H	0.140
7	H	0.140
8	H	0.141
9	H	0.141
10	H	0.122
11	H	0.122
12	H	0.123
13	H	0.123

	x	y	z
x	8.938	2.945	0.000
y	2.945	11.045	0.000
z	0.000	0.000	6.743

<r²>	157.792
(<r²>)^1/2	12.562

All results from a given calculation for C5H8 (1,4-Pentadiene)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₅H₈ (1,4-Pentadiene)