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	-195.520285
Energy at 298.15K	-195.530308
HF Energy	-195.063597
Nuclear repulsion energy	169.602253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3032	73.57
2	A	3151	3014	7.57
3	A	3146	3010	50.53
4	A	3141	3005	39.58
5	A	3133	2998	4.33
6	A	3116	2981	26.84
7	A	3100	2966	11.46
8	A	3056	2924	27.79
9	A	3052	2921	27.14
10	A	3046	2914	31.51
11	A	1713	1639	0.84
12	A	1578	1509	9.37
13	A	1573	1505	2.05
14	A	1571	1503	4.56
15	A	1558	1491	4.28
16	A	1557	1489	2.43
17	A	1488	1424	6.37
18	A	1485	1421	2.78
19	A	1472	1408	1.88
20	A	1399	1339	3.20
21	A	1347	1289	0.32
22	A	1331	1273	0.22
23	A	1210	1158	1.13
24	A	1136	1087	4.78
25	A	1118	1069	0.35
26	A	1093	1046	0.15
27	A	1055	1009	2.06
28	A	1002	958	0.18
29	A	962	921	7.13
30	A	877	839	1.29
31	A	818	783	3.98
32	A	738	706	35.20
33	A	579	554	5.40
34	A	476	455	1.22
35	A	311	297	0.03
36	A	260	249	0.03
37	A	224	214	0.01
38	A	100	95	0.25
39	A	41	39	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	2.179	-0.331	-0.426
H2	2.668	0.627	-0.654
H3	2.940	-1.023	-0.040
H4	1.781	-0.740	-1.365
C5	1.034	-0.133	0.603
H6	0.572	-1.106	0.825
H7	1.461	0.233	1.552
C8	-2.062	-0.703	-0.059
H9	-2.498	-0.990	-1.028
H10	-1.410	-1.521	0.272
H11	-2.892	-0.621	0.660
C12	-0.011	0.855	0.114
H13	0.361	1.874	-0.036
C14	-1.316	0.614	-0.175
H15	-1.921	1.453	-0.532

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	C14	H15
C1		1.0997	1.0992	1.0989	1.5521	2.1791	2.1787	4.2733	4.7608	3.8452	5.1938	2.5487	2.8841	3.6286	4.4718
H2	1.0997		1.7815	1.7785	2.1972	3.0960	2.5453	4.9500	5.4259	4.7018	5.8480	2.7968	2.6942	4.0126	4.6641
H3	1.0992	1.7815		1.7833	2.2005	2.5233	2.5108	5.0132	5.5272	4.3904	5.8881	3.5024	3.8791	4.5621	5.4773
H4	1.0989	1.7785	1.7833		2.1909	2.5284	3.0918	4.0594	4.2989	3.6707	5.0942	2.8188	3.2584	3.5830	4.3821
C5	1.5521	2.1972	2.2005	2.1909		1.0999	1.1031	3.2171	3.9832	2.8304	3.9563	1.5192	2.2110	2.5850	3.5397
H6	2.1791	3.0960	2.5233	2.5284	1.0999		1.7639	2.8076	3.5874	2.0994	3.5014	2.1661	3.1092	2.7421	3.8208
H7	2.1787	2.5453	2.5108	3.0918	1.1031	1.7639		3.9853	4.8806	3.5998	4.5242	2.1498	2.5343	3.2916	4.1547
C8	4.2733	4.9500	5.0132	4.0594	3.2171	2.8076	3.9853		1.1007	1.0974	1.1008	2.5816	3.5381	1.5181	2.2114
H9	4.7608	5.4259	5.5272	4.2989	3.9832	3.5874	4.8806	1.1007		1.7763	1.7727	3.3001	4.1668	2.1670	2.5583
H10	3.8452	4.7018	4.3904	3.6707	2.8304	2.0994	3.5998	1.0974	1.7763		1.7767	2.7623	3.8424	2.1833	3.1226
H11	5.1938	5.8480	5.8881	5.0942	3.9563	3.5014	4.5242	1.1008	1.7727	1.7767		3.2824	4.1587	2.1693	2.5814
C12	2.5487	2.7968	3.5024	2.8188	1.5192	2.1661	2.1498	2.5816	3.3001	2.7623	3.2824		1.0954	1.3576	2.1020
H13	2.8841	2.6942	3.8791	3.2584	2.2110	3.1092	2.5343	3.5381	4.1668	3.8424	4.1587	1.0954		2.1027	2.3731
C14	3.6286	4.0126	4.5621	3.5830	2.5850	2.7421	3.2916	1.5181	2.1670	2.1833	2.1693	1.3576	2.1027		1.0941
H15	4.4718	4.6641	5.4773	4.3821	3.5397	3.8208	4.1547	2.2114	2.5583	3.1226	2.5814	2.1020	2.3731	1.0941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.321	C1	C5	H7	109.108
C1	C5	C12	112.165	H2	C1	H3	108.227
H2	C1	H4	107.985	H2	C1	C5	110.751
H3	C1	H4	108.441	H3	C1	C5	111.039
H4	C1	C5	110.300	C5	C12	H13	114.512
C5	C12	C14	127.858	H6	C5	H7	106.388
H6	C5	C12	110.575	H7	C5	C12	109.105
C8	C14	C12	127.638	C8	C14	H15	114.712
H9	C8	H10	107.823	H9	C8	H11	107.267
H9	C8	C14	110.675	H10	C8	H11	107.853
H10	C8	C14	112.181	H11	C8	C14	110.848
C12	C14	H15	117.649	H13	C12	C14	117.616

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

using model chemistry: MP2/6-31G

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, (Z)-)

using model chemistry: MP2/6-31G

States and conformations

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