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	-195.862937
Energy at 298.15K	-195.873120
HF Energy	-195.142648
Nuclear repulsion energy	170.739521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3018	23.28
2	A'	3183	2987	27.95
3	A'	3182	2986	32.57
4	A'	3177	2981	11.00
5	A'	3104	2913	17.35
6	A'	3090	2900	28.48
7	A'	3077	2887	29.14
8	A'	1805	1694	0.07
9	A'	1570	1473	5.17
10	A'	1558	1462	8.77
11	A'	1551	1455	1.18
12	A'	1483	1391	7.86
13	A'	1475	1384	0.55
14	A'	1434	1346	5.80
15	A'	1379	1293	0.69
16	A'	1371	1286	0.05
17	A'	1187	1114	1.43
18	A'	1133	1063	3.11
19	A'	1072	1006	2.05
20	A'	988	927	5.47
21	A'	893	838	0.02
22	A'	595	558	0.60
23	A'	376	353	0.16
24	A'	216	203	0.24
25	A"	3183	2986	30.93
26	A"	3154	2959	23.48
27	A"	3106	2915	20.48
28	A"	1559	1463	6.41
29	A"	1542	1447	6.16
30	A"	1336	1253	0.10
31	A"	1151	1080	1.76
32	A"	1104	1035	0.19
33	A"	1024	960	27.71
34	A"	851	799	2.78
35	A"	726	681	0.30
36	A"	312	292	1.51
37	A"	225	211	0.96
38	A"	197	185	1.34
39	A"	120	113	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-0.721	-1.239	0.000
C2	-0.972	-0.179	0.000
H3	-0.275	1.794	0.000
C4	0.000	0.737	0.000
H5	-2.936	-0.279	0.882
H6	-2.936	-0.279	-0.882
H7	-2.606	1.224	0.000
C8	-2.440	0.143	0.000
H9	1.926	0.965	-0.874
H10	1.926	0.965	0.874
C11	1.482	0.469	0.000
H12	2.966	-1.107	0.000
H13	1.488	-1.518	0.885
H14	1.488	-1.518	-0.885
C15	1.876	-1.005	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0900	3.0663	2.1038	2.5700	2.5700	3.1021	2.2059	3.5537	3.5537	2.7879	3.6888	2.3960	2.3960	2.6077
C2	1.0900		2.0927	1.3356	2.1548	2.1548	2.1535	1.5026	3.2358	3.2358	2.5383	4.0458	2.9376	2.9376	2.9658
H3	3.0663	2.0927		1.0923	3.4868	3.4868	2.3997	2.7232	2.5085	2.5085	2.2003	4.3497	3.8549	3.8549	3.5300
C4	2.1038	1.3356	1.0923		3.2293	3.2293	2.6509	2.5113	2.1270	2.1270	1.5060	3.4925	2.8429	2.8429	2.5602
H5	2.5700	2.1548	3.4868	3.2293		1.7637	1.7741	1.0961	5.3164	5.0181	4.5666	6.0240	4.5938	4.9221	4.9456
H6	2.5700	2.1548	3.4868	3.2293	1.7637		1.7741	1.0961	5.0181	5.3164	4.5666	6.0240	4.9221	4.5938	4.9456
H7	3.1021	2.1535	2.3997	2.6509	1.7741	1.7741		1.0942	4.6221	4.6221	4.1569	6.0397	5.0062	5.0062	5.0057
C8	2.2059	1.5026	2.7232	2.5113	1.0961	1.0961	1.0942		4.5276	4.5276	3.9355	5.5483	4.3555	4.3555	4.4662
H9	3.5537	3.2358	2.5085	2.1270	5.3164	5.0181	4.6221	4.5276		1.7483	1.0986	2.4784	3.0745	2.5213	2.1559
H10	3.5537	3.2358	2.5085	2.1270	5.0181	5.3164	4.6221	4.5276	1.7483		1.0986	2.4784	2.5213	3.0745	2.1559
C11	2.7879	2.5383	2.2003	1.5060	4.5666	4.5666	4.1569	3.9355	1.0986	1.0986		2.1651	2.1754	2.1754	1.5259
H12	3.6888	4.0458	4.3497	3.4925	6.0240	6.0240	6.0397	5.5483	2.4784	2.4784	2.1651		1.7706	1.7706	1.0941
H13	2.3960	2.9376	3.8549	2.8429	4.5938	4.9221	5.0062	4.3555	3.0745	2.5213	2.1754	1.7706		1.7709	1.0944
H14	2.3960	2.9376	3.8549	2.8429	4.9221	4.5938	5.0062	4.3555	2.5213	3.0745	2.1754	1.7706	1.7709		1.0944
C15	2.6077	2.9658	3.5300	2.5602	4.9456	4.9456	5.0057	4.4662	2.1559	2.1559	1.5259	1.0941	1.0944	1.0944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.963	H1	C2	C8	115.687
C2	C4	H3	118.732	C2	C4	C11	126.468
C2	C8	H5	111.061	C2	C8	H6	111.061
C2	C8	H7	111.071	H3	C4	C11	114.800
C4	C2	C8	124.350	C4	C11	H9	108.488
C4	C11	H10	108.488	C4	C11	C15	115.213
H5	C8	H6	107.129	H5	C8	H7	108.182
H6	C8	H7	108.182	H9	C11	H10	105.440
H9	C11	C15	109.379	H10	C11	C15	109.379
C11	C15	H12	110.365	C11	C15	H13	111.166
C11	C15	H14	111.166	H12	C15	H13	108.004
H12	C15	H14	108.004	H13	C15	H14	108.010

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

using model chemistry: MP3=FULL/6-31G*

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

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

using model chemistry: MP3=FULL/6-31G*

States and conformations

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