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	-33.842473
Energy at 298.15K	-33.852614
HF Energy	-33.232470
Nuclear repulsion energy	95.295347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3052	19.26
2	A'	3182	3021	33.78
3	A'	3180	3019	41.86
4	A'	3173	3012	17.13
5	A'	3085	2929	25.04
6	A'	3076	2920	42.83
7	A'	3075	2919	36.25
8	A'	1737	1649	0.05
9	A'	1537	1459	4.92
10	A'	1522	1445	11.09
11	A'	1511	1434	2.48
12	A'	1453	1380	8.07
13	A'	1444	1371	0.33
14	A'	1399	1328	7.69
15	A'	1345	1277	0.69
16	A'	1331	1264	0.27
17	A'	1171	1111	1.18
18	A'	1122	1066	4.13
19	A'	1048	995	2.81
20	A'	971	921	7.33
21	A'	882	837	0.02
22	A'	577	547	0.72
23	A'	367	349	0.17
24	A'	213	202	0.31
25	A"	3190	3028	45.70
26	A"	3158	2999	29.76
27	A"	3128	2970	23.53
28	A"	1530	1452	6.94
29	A"	1503	1427	9.14
30	A"	1313	1247	0.22
31	A"	1129	1071	4.59
32	A"	1083	1028	1.86
33	A"	1027	975	56.18
34	A"	845	803	4.01
35	A"	722	686	0.61
36	A"	312	297	2.12
37	A"	229	217	1.38
38	A"	201	191	2.75
39	A"	126	120	0.01

Atom	x (Å)	y (Å)	z (Å)
H1	-0.711	-1.263	0.000
C2	-0.984	-0.201	0.000
H3	-0.306	1.810	0.000
C4	0.000	0.753	0.000
H5	-2.968	-0.296	0.891
H6	-2.968	-0.296	-0.891
H7	-2.630	1.221	0.000
C8	-2.469	0.129	0.000
H9	1.944	0.986	-0.884
H10	1.944	0.986	0.884
C11	1.500	0.488	0.000
H12	3.000	-1.101	0.000
H13	1.509	-1.520	0.895
H14	1.509	-1.520	-0.895
C15	1.899	-1.004	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0966	3.0994	2.1380	2.6119	2.6119	3.1381	2.2417	3.5903	3.5903	2.8202	3.7146	2.4080	2.4080	2.6235
C2	1.0966		2.1221	1.3708	2.1771	2.1771	2.1743	1.5207	3.2810	3.2810	2.5777	4.0843	2.9597	2.9597	2.9933
H3	3.0994	2.1221		1.1000	3.5099	3.5099	2.3971	2.7393	2.5540	2.5540	2.2382	4.4045	3.8970	3.8970	3.5749
C4	2.1380	1.3708	1.1000		3.2722	3.2722	2.6707	2.5465	2.1483	2.1483	1.5232	3.5264	2.8719	2.8719	2.5874
H5	2.6119	2.1771	3.5099	3.2722		1.7814	1.7917	1.1063	5.3784	5.0772	4.6232	6.0877	4.6422	4.9736	4.9989
H6	2.6119	2.1771	3.5099	3.2722	1.7814		1.7917	1.1063	5.0772	5.3784	4.6232	6.0877	4.9736	4.6422	4.9989
H7	3.1381	2.1743	2.3971	2.6707	1.7917	1.7917		1.1037	4.6641	4.6641	4.1939	6.0891	5.0442	5.0442	5.0457
C8	2.2417	1.5207	2.7393	2.5465	1.1063	1.1063	1.1037		4.5814	4.5814	3.9848	5.6050	4.3984	4.3984	4.5125
H9	3.5903	3.2810	2.5540	2.1483	5.3784	5.0772	4.6641	4.5814		1.7681	1.1078	2.5001	3.1039	2.5437	2.1778
H10	3.5903	3.2810	2.5540	2.1483	5.0772	5.3784	4.6641	4.5814	1.7681		1.1078	2.5001	2.5437	3.1039	2.1778
C11	2.8202	2.5777	2.2382	1.5232	4.6232	4.6232	4.1939	3.9848	1.1078	1.1078		2.1846	2.1982	2.1982	1.5440
H12	3.7146	4.0843	4.4045	3.5264	6.0877	6.0877	6.0891	5.6050	2.5001	2.5001	2.1846		1.7881	1.7881	1.1046
H13	2.4080	2.9597	3.8970	2.8719	4.6422	4.9736	5.0442	4.3984	3.1039	2.5437	2.1982	1.7881		1.7890	1.1041
H14	2.4080	2.9597	3.8970	2.8719	4.9736	4.6422	5.0442	4.3984	2.5437	3.1039	2.1982	1.7881	1.7890		1.1041
C15	2.6235	2.9933	3.5749	2.5874	4.9989	4.9989	5.0457	4.5125	2.1778	2.1778	1.5440	1.1046	1.1041	1.1041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.698	H1	C2	C8	116.928
C2	C4	H3	117.959	C2	C4	C11	125.848
C2	C8	H5	110.956	C2	C8	H6	110.956
C2	C8	H7	110.892	H3	C4	C11	116.193
C4	C2	C8	123.374	C4	C11	H9	108.443
C4	C11	H10	108.443	C4	C11	C15	115.040
H5	C8	H6	107.242	H5	C8	H7	108.331
H6	C8	H7	108.331	H9	C11	H10	105.885
H9	C11	C15	109.317	H10	C11	C15	109.317
C11	C15	H12	110.032	C11	C15	H13	111.135
C11	C15	H14	111.135	H12	C15	H13	108.102
H12	C15	H14	108.102	H13	C15	H14	108.226

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

using model chemistry: MP2/CEP-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: MP2/CEP-31G*

States and conformations

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