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	-196.301319
Energy at 298.15K	-196.311283
Nuclear repulsion energy	169.997755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	3039	34.31
2	A'	3044	3017	32.31
3	A'	3039	3011	25.64
4	A'	3035	3008	12.62
5	A'	2969	2942	23.48
6	A'	2950	2923	39.23
7	A'	2934	2907	33.08
8	A'	1691	1675	0.11
9	A'	1459	1446	6.22
10	A'	1443	1430	12.09
11	A'	1423	1410	4.57
12	A'	1365	1352	9.20
13	A'	1358	1346	0.12
14	A'	1327	1315	6.78
15	A'	1292	1280	1.01
16	A'	1272	1260	0.02
17	A'	1114	1104	0.55
18	A'	1072	1063	7.92
19	A'	1002	993	2.31
20	A'	932	924	10.24
21	A'	842	834	0.03
22	A'	569	564	1.00
23	A'	355	351	0.29
24	A'	196	194	0.35
25	A"	3037	3009	33.77
26	A"	2999	2971	23.01
27	A"	2951	2924	18.84
28	A"	1450	1437	8.23
29	A"	1429	1416	7.78
30	A"	1247	1236	0.15
31	A"	1064	1054	1.32
32	A"	1023	1014	0.02
33	A"	969	960	33.40
34	A"	800	793	2.90
35	A"	687	681	0.54
36	A"	291	288	2.11
37	A"	218	216	0.10
38	A"	196	194	3.05
39	A"	123	122	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	-0.725	-1.241	0.000
C2	-0.984	-0.175	0.000
H3	-0.280	1.799	0.000
C4	0.000	0.736	0.000
H5	-2.956	-0.281	0.884
H6	-2.956	-0.281	-0.884
H7	-2.626	1.233	0.000
C8	-2.450	0.146	0.000
H9	1.930	0.974	-0.875
H10	1.930	0.974	0.875
C11	1.482	0.466	0.000
H12	2.992	-1.104	0.000
H13	1.513	-1.532	0.889
H14	1.513	-1.532	-0.889
C15	1.896	-1.007	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0968	3.0721	2.1057	2.5844	2.5844	3.1197	2.2138	3.5665	3.5665	2.7895	3.7195	2.4256	2.4256	2.6314
C2	1.0968		2.0956	1.3409	2.1633	2.1633	2.1629	1.5012	3.2520	3.2520	2.5474	4.0831	2.9775	2.9775	2.9978
H3	3.0721	2.0956		1.0990	3.5019	3.5019	2.4131	2.7277	2.5155	2.5155	2.2093	4.3744	3.8858	3.8858	3.5508
C4	2.1057	1.3409	1.0990		3.2481	3.2481	2.6723	2.5201	2.1321	2.1321	1.5062	3.5128	2.8677	2.8677	2.5756
H5	2.5844	2.1633	3.5019	3.2481		1.7671	1.7832	1.1038	5.3417	5.0440	4.5856	6.0692	4.6405	4.9676	4.9848
H6	2.5844	2.1633	3.5019	3.2481	1.7671		1.7832	1.1038	5.0440	5.3417	4.5856	6.0692	4.9676	4.6405	4.9848
H7	3.1197	2.1629	2.4131	2.6723	1.7832	1.7832		1.1006	4.6459	4.6459	4.1785	6.0847	5.0561	5.0561	5.0463
C8	2.2138	1.5012	2.7277	2.5201	1.1038	1.1038	1.1006		4.5425	4.5425	3.9448	5.5842	4.3947	4.3947	4.4968
H9	3.5665	3.2520	2.5155	2.1321	5.3417	5.0440	4.6459	4.5425		1.7499	1.1069	2.4932	3.0933	2.5409	2.1664
H10	3.5665	3.2520	2.5155	2.1321	5.0440	5.3417	4.6459	4.5425	1.7499		1.1069	2.4932	2.5409	3.0933	2.1664
C11	2.7895	2.5474	2.2093	1.5062	4.5856	4.5856	4.1785	3.9448	1.1069	1.1069		2.1785	2.1868	2.1868	1.5298
H12	3.7195	4.0831	4.3744	3.5128	6.0692	6.0692	6.0847	5.5842	2.4932	2.4932	2.1785		1.7781	1.7781	1.1003
H13	2.4256	2.9775	3.8858	2.8677	4.6405	4.9676	5.0561	4.3947	3.0933	2.5409	2.1868	1.7781		1.7785	1.1014
H14	2.4256	2.9775	3.8858	2.8677	4.9676	4.6405	5.0561	4.3947	2.5409	3.0933	2.1868	1.7781	1.7785		1.1014
C15	2.6314	2.9978	3.5508	2.5756	4.9848	4.9848	5.0463	4.4968	2.1664	2.1664	1.5298	1.1003	1.1014	1.1014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.146	H1	C2	C8	116.021
C2	C4	H3	118.043	C2	C4	C11	126.852
C2	C8	H5	111.377	C2	C8	H6	111.377
C2	C8	H7	111.544	H3	C4	C11	115.104
C4	C2	C8	124.833	C4	C11	H9	108.394
C4	C11	H10	108.394	C4	C11	C15	116.062
H5	C8	H6	106.347	H5	C8	H7	107.983
H6	C8	H7	107.983	H9	C11	H10	104.456
H9	C11	C15	109.448	H10	C11	C15	109.448
C11	C15	H12	110.793	C11	C15	H13	111.376
C11	C15	H14	111.376	H12	C15	H13	107.722
H12	C15	H14	107.722	H13	C15	H14	107.679

All results from a given calculation for C₅H₁₀ (2-Pentene, (E)-)

using model chemistry: PBEPBE/6-311G**

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	H	0.097
2	C	-0.144
3	H	0.091
4	C	-0.130
5	H	0.127
6	H	0.127
7	H	0.116
8	C	-0.320
9	H	0.131
10	H	0.131
11	C	-0.231
12	H	0.122
13	H	0.127
14	H	0.127
15	C	-0.371

	x	y	z
x	11.716	0.568	0.000
y	0.568	8.789	0.000
z	0.000	0.000	6.587

<r²>	173.132
(<r²>)^1/2	13.158

All results from a given calculation for C5H10 (2-Pentene, (E)-)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for C₅H₁₀ (2-Pentene, (E)-)