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	-195.193665
Energy at 298.15K	-195.204094
Nuclear repulsion energy	171.077800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3296	2994	30.45
2	A'	3262	2964	36.12
3	A'	3229	2934	22.08
4	A'	3224	2929	58.88
5	A'	3163	2874	25.34
6	A'	3153	2864	50.16
7	A'	3144	2856	49.39
8	A'	1886	1713	0.08
9	A'	1625	1476	3.05
10	A'	1610	1463	9.38
11	A'	1603	1456	1.18
12	A'	1545	1404	6.11
13	A'	1534	1394	0.91
14	A'	1498	1361	10.41
15	A'	1446	1314	0.94
16	A'	1432	1301	0.22
17	A'	1231	1118	1.08
18	A'	1148	1043	3.52
19	A'	1117	1015	2.33
20	A'	1011	918	5.17
21	A'	906	823	0.03
22	A'	619	562	0.20
23	A'	389	354	0.28
24	A'	218	198	0.31
25	A"	3226	2931	61.96
26	A"	3197	2904	41.92
27	A"	3160	2871	28.48
28	A"	1615	1468	5.95
29	A"	1598	1452	6.49
30	A"	1400	1272	0.62
31	A"	1207	1097	2.95
32	A"	1170	1063	4.01
33	A"	1107	1006	35.42
34	A"	907	824	1.29
35	A"	779	708	0.34
36	A"	320	291	1.64
37	A"	236	214	0.94
38	A"	214	194	1.78
39	A"	128	116	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-0.756	-1.213	0.000
C2	-0.983	-0.158	0.000
H3	-0.255	1.772	0.000
C4	0.000	0.722	0.000
H5	-2.942	-0.223	0.875
H6	-2.942	-0.223	-0.875
H7	-2.598	1.264	0.000
C8	-2.445	0.190	0.000
H9	1.920	0.933	-0.866
H10	1.920	0.933	0.866
C11	1.481	0.439	0.000
H12	2.971	-1.121	0.000
H13	1.514	-1.547	0.879
H14	1.514	-1.547	-0.879
C15	1.889	-1.031	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0786	3.0267	2.0766	2.5549	2.5549	3.0870	2.1964	3.5374	3.5374	2.7809	3.7278	2.4565	2.4565	2.6509
C2	1.0786		2.0631	1.3190	2.1470	2.1470	2.1522	1.5036	3.2198	3.2198	2.5356	4.0692	2.9890	2.9890	3.0015
H3	3.0267	2.0631		1.0813	3.4592	3.4592	2.3969	2.7017	2.4873	2.4873	2.1892	4.3332	3.8626	3.8626	3.5294
C4	2.0766	1.3190	1.0813		3.2116	3.2116	2.6538	2.5024	2.1170	2.1170	1.5081	3.4957	2.8654	2.8654	2.5769
H5	2.5549	2.1470	3.4592	3.2116		1.7493	1.7593	1.0875	5.2924	4.9979	4.5578	6.0449	4.6490	4.9686	4.9762
H6	2.5549	2.1470	3.4592	3.2116	1.7493		1.7593	1.0875	4.9979	5.2924	4.5578	6.0449	4.9686	4.6490	4.9762
H7	3.0870	2.1522	2.3969	2.6538	1.7593	1.7593		1.0848	4.6119	4.6119	4.1617	6.0579	5.0578	5.0578	5.0399
C8	2.1964	1.5036	2.7017	2.5024	1.0875	1.0875	1.0848		4.5120	4.5120	3.9347	5.5728	4.4121	4.4121	4.5033
H9	3.5374	3.2198	2.4873	2.1170	5.2924	4.9979	4.6119	4.5120		1.7326	1.0893	2.4641	3.0595	2.5130	2.1469
H10	3.5374	3.2198	2.4873	2.1170	4.9979	5.2924	4.6119	4.5120	1.7326		1.0893	2.4641	2.5130	3.0595	2.1469
C11	2.7809	2.5356	2.1892	1.5081	4.5578	4.5578	4.1617	3.9347	1.0893	1.0893		2.1568	2.1723	2.1723	1.5259
H12	3.7278	4.0692	4.3332	3.4957	6.0449	6.0449	6.0579	5.5728	2.4641	2.4641	2.1568		1.7543	1.7543	1.0857
H13	2.4565	2.9890	3.8626	2.8654	4.6490	4.9686	5.0578	4.4121	3.0595	2.5130	2.1723	1.7543		1.7576	1.0859
H14	2.4565	2.9890	3.8626	2.8654	4.9686	4.6490	5.0578	4.4121	2.5130	3.0595	2.1723	1.7543	1.7576		1.0859
C15	2.6509	3.0015	3.5294	2.5769	4.9762	4.9762	5.0399	4.5033	2.1469	2.1469	1.5259	1.0857	1.0859	1.0859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.682	H1	C2	C8	115.565
C2	C4	H3	118.187	C2	C4	C11	127.375
C2	C8	H5	110.889	C2	C8	H6	110.889
C2	C8	H7	111.479	H3	C4	C11	114.437
C4	C2	C8	124.753	C4	C11	H9	108.102
C4	C11	H10	108.102	C4	C11	C15	116.282
H5	C8	H6	107.079	H5	C8	H7	108.170
H6	C8	H7	108.170	H9	C11	H10	105.367
H9	C11	C15	109.218	H10	C11	C15	109.218
C11	C15	H12	110.215	C11	C15	H13	111.438
C11	C15	H14	111.438	H12	C15	H13	107.772
H12	C15	H14	107.772	H13	C15	H14	108.052

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

using model chemistry: HF/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	0.092
2	C	-0.174
3	H	0.084
4	C	-0.152
5	H	0.095
6	H	0.095
7	H	0.088
8	C	-0.192
9	H	0.096
10	H	0.096
11	C	-0.137
12	H	0.093
13	H	0.093
14	H	0.093
15	C	-0.269

	x	y	z	Total
	0.074	0.017	0.000	0.076
CHELPG
AIM
ESP

	x	y	z
x	10.456	0.757	0.000
y	0.757	8.125	0.000
z	0.000	0.000	6.185

<r²>	172.253
(<r²>)^1/2	13.125

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

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

States and conformations

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