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	-196.329358
Energy at 298.15K	-196.321575
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3028	67.84
2	A	3134	3009	12.47
3	A	3125	3001	27.61
4	A	3119	2995	34.94
5	A	3112	2989	32.30
6	A	3085	2963	7.42
7	A	3075	2953	27.11
8	A	3046	2925	33.97
9	A	3034	2913	31.01
10	A	3020	2900	33.65
11	A	1750	1680	1.85
12	A	1538	1477	4.98
13	A	1528	1467	5.43
14	A	1526	1465	2.59
15	A	1515	1454	4.90
16	A	1511	1451	0.94
17	A	1461	1403	6.11
18	A	1437	1380	0.84
19	A	1432	1375	1.91
20	A	1356	1302	9.46
21	A	1316	1264	0.27
22	A	1295	1243	0.25
23	A	1184	1137	0.82
24	A	1104	1060	3.32
25	A	1076	1033	0.33
26	A	1062	1020	0.06
27	A	1037	996	3.25
28	A	1014	974	0.33
29	A	946	909	9.78
30	A	870	836	1.51
31	A	800	769	3.00
32	A	726	697	27.01
33	A	573	550	6.33
34	A	472	453	1.19
35	A	306	293	0.03
36	A	260	250	0.02
37	A	220	212	0.01
38	A	145	139	0.32
39	A	58	55	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	2.199	-0.284	-0.411
H2	2.683	0.691	-0.543
H3	2.958	-0.987	-0.049
H4	1.863	-0.623	-1.398
C5	1.018	-0.189	0.570
H6	0.569	-1.180	0.699
H7	1.405	0.103	1.558
C8	-2.076	-0.674	-0.083
H9	-2.522	-0.911	-1.058
H10	-1.460	-1.526	0.218
H11	-2.909	-0.597	0.630
C12	-0.012	0.818	0.133
H13	0.369	1.836	0.024
C14	-1.306	0.615	-0.147
H15	-1.892	1.481	-0.458

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	C14	H15
C1		1.0968	1.0961	1.0957	1.5387	2.1666	2.1583	4.3056	4.8062	3.9145	5.2225	2.5304	2.8342	3.6279	4.4558
H2	1.0968		1.7714	1.7690	2.1878	3.0845	2.5287	4.9723	5.4700	4.7595	5.8568	2.7815	2.6428	4.0087	4.6430
H3	1.0961	1.7714		1.7750	2.1873	2.5111	2.4861	5.0440	5.5727	4.4582	5.9190	3.4809	3.8310	4.5558	5.4572
H4	1.0957	1.7690	1.7750		2.1851	2.5262	3.0777	4.1530	4.4074	3.8031	5.1847	2.8173	3.2093	3.6246	4.4055
C5	1.5387	2.1878	2.1873	2.1851		1.0955	1.1006	3.1992	3.9629	2.8369	3.9485	1.5060	2.1952	2.5612	3.5091
H6	2.1666	3.0845	2.5111	2.5262	1.0955		1.7556	2.8041	3.5658	2.1131	3.5271	2.1569	3.0967	2.7298	3.8046
H7	2.1583	2.5287	2.4861	3.0777	1.1006	1.7556		3.9265	4.8268	3.5574	4.4683	2.1340	2.5357	3.2433	4.1034
C8	4.3056	4.9723	5.0440	4.1530	3.1992	2.8041	3.9265		1.0985	1.0934	1.0986	2.5562	3.5060	1.5036	2.1954
H9	4.8062	5.4700	5.5727	4.4074	3.9629	3.5658	4.8268	1.0985		1.7709	1.7601	3.2723	4.1323	2.1541	2.5452
H10	3.9145	4.7595	4.4582	3.8031	2.8369	2.1131	3.5574	1.0934	1.7709		1.7702	2.7563	3.8316	2.1773	3.1119
H11	5.2225	5.8568	5.9190	5.1847	3.9485	3.5271	4.4683	1.0986	1.7601	1.7702		3.2619	4.1267	2.1547	2.5562
C12	2.5304	2.7815	3.4809	2.8173	1.5060	2.1569	2.1340	2.5562	3.2723	2.7563	3.2619		1.0918	1.3386	2.0787
H13	2.8342	2.6428	3.8310	3.2093	2.1952	3.0967	2.5357	3.5060	4.1323	3.8316	4.1267	1.0918		2.0794	2.3391
C14	3.6279	4.0087	4.5558	3.6246	2.5612	2.7298	3.2433	1.5036	2.1541	2.1773	2.1547	1.3386	2.0794		1.0909
H15	4.4558	4.6430	5.4572	4.4055	3.5091	3.8046	4.1034	2.1954	2.5452	3.1119	2.5562	2.0787	2.3391	1.0909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.516	C1	C5	H7	108.585
C1	C5	C12	112.411	H2	C1	H3	107.760
H2	C1	H4	107.582	H2	C1	C5	111.118
H3	C1	H4	108.158	H3	C1	C5	111.111
H4	C1	C5	110.961	C5	C12	H13	114.402
C5	C12	C14	128.313	H6	C5	H7	106.155
H6	C5	C12	111.031	H7	C5	C12	108.917
C8	C14	C12	128.056	C8	C14	H15	114.661
H9	C8	H10	107.785	H9	C8	H11	106.464
H9	C8	C14	110.783	H10	C8	H11	107.715
H10	C8	C14	112.986	H11	C8	C14	110.824
C12	C14	H15	117.283	H13	C12	C14	117.280

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

using model chemistry: G3B3

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	CHELPG	ESP
1	C	-0.439	-0.199	-0.319
2	H	0.143	0.047	0.078
3	H	0.141	0.028	0.055
4	H	0.150	0.040	0.088
5	C	-0.296	0.362	0.362
6	H	0.139	-0.049	-0.038
7	H	0.142	-0.063	-0.033
8	C	-0.487	0.006	-0.180
9	H	0.154	0.019	0.066
10	H	0.153	0.024	0.076
11	H	0.155	0.014	0.061
12	C	-0.089	-0.309	-0.415
13	H	0.115	0.109	0.147
14	C	-0.099	-0.115	-0.032
15	H	0.119	0.088	0.086

	x	y	z	Total
	-0.027	-0.188	0.038	0.194
CHELPG	-0.044	-0.193	0.029	0.200
AIM
ESP	-0.044	-0.213	0.023	0.218

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	166.365
(<r²>)^1/2	12.898

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

using model chemistry: G3B3

States and conformations

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