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	-196.273118
Energy at 298.15K
HF Energy	-196.058270
Nuclear repulsion energy	175.545671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3265	3099	20.97
2	A	3185	3023	10.39
3	A	3163	3002	32.76
4	A	3160	2999	22.44
5	A	3156	2996	41.38
6	A	3124	2965	26.44
7	A	3111	2953	15.46
8	A	3083	2927	25.62
9	A	3068	2912	24.16
10	A	3056	2901	28.94
11	A	1740	1652	10.48
12	A	1559	1480	2.19
13	A	1553	1474	5.12
14	A	1546	1468	9.35
15	A	1537	1459	7.99
16	A	1526	1448	2.76
17	A	1489	1414	0.47
18	A	1458	1384	2.86
19	A	1453	1379	2.56
20	A	1390	1319	2.47
21	A	1340	1272	1.77
22	A	1304	1238	1.88
23	A	1144	1086	0.42
24	A	1122	1065	5.41
25	A	1079	1024	0.99
26	A	1044	991	0.68
27	A	1025	973	0.88
28	A	962	913	0.98
29	A	921	874	42.14
30	A	816	774	1.55
31	A	789	749	1.06
32	A	735	698	0.09
33	A	539	511	4.90
34	A	435	413	1.69
35	A	400	380	0.53
36	A	267	253	0.13
37	A	227	215	0.33
38	A	185	176	0.25
39	A	67	64	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.991	1.332	0.024
H2	0.374	1.886	-0.692
H3	2.035	1.438	-0.279
H4	0.865	1.823	0.996
C5	-1.909	0.084	-0.397
H6	-1.879	1.169	-0.521
H7	-2.904	-0.179	-0.026
H8	-1.783	-0.372	-1.383
C9	-0.822	-0.409	0.570
H10	-0.936	-1.488	0.720
H11	-0.980	0.062	1.549
C12	0.585	-0.118	0.099
C13	1.428	-1.103	-0.233
H14	1.137	-2.147	-0.173
H15	2.439	-0.899	-0.574

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.0953	1.0925	1.0965	3.1849	2.9252	4.1774	3.5467	2.5721	3.4849	2.7963	1.5078	2.4870	3.4874	2.7261
H2	1.0953		1.7688	1.7588	2.9243	2.3705	3.9313	3.1993	2.8798	3.8851	3.1909	2.1654	3.2027	4.1375	3.4691
H3	1.0925	1.7688		1.7730	4.1718	3.9302	5.2029	4.3677	3.5067	4.2876	3.7845	2.1608	2.6128	3.6973	2.3903
H4	1.0965	1.7588	1.7730		3.5581	3.2025	4.3877	4.1824	2.8302	3.7787	2.6089	2.1567	3.2232	4.1475	3.5148
C5	3.1849	2.9243	4.1718	3.5581		1.0933	1.0938	1.0937	1.5357	2.1594	2.1568	2.5506	3.5460	3.7823	4.4610
H6	2.9252	2.3705	3.9302	3.2025	1.0933		1.7646	1.7686	2.1905	3.0805	2.5140	2.8480	4.0228	4.4961	4.7876
H7	4.1774	3.9313	5.2029	4.3877	1.0938	1.7646		1.7709	2.1773	2.4785	2.4981	3.4913	4.4348	4.4975	5.4189
H8	3.5467	3.1993	4.3677	4.1824	1.0937	1.7686	1.7709		2.1770	2.5269	3.0715	2.8054	3.4891	3.6256	4.3311
C9	2.5721	2.8798	3.5067	2.8302	1.5357	2.1905	2.1773	2.1770		1.0949	1.0984	1.5118	2.4884	2.7225	3.4905
H10	3.4849	3.8851	4.2876	3.7787	2.1594	3.0805	2.4785	2.5269	1.0949		1.7588	2.1382	2.5779	2.3514	3.6617
H11	2.7963	3.1909	3.7845	2.6089	2.1568	2.5140	2.4981	3.0715	1.0984	1.7588		2.1406	3.2146	3.5113	4.1376
C12	1.5078	2.1654	2.1608	2.1567	2.5506	2.8480	3.4913	2.8054	1.5118	2.1382	2.1406		1.3386	2.1201	2.1216
C13	2.4870	3.2027	2.6128	3.2232	3.5460	4.0228	4.4348	3.4891	2.4884	2.5779	3.2146	1.3386		1.0856	1.0856
H14	3.4874	4.1375	3.6973	4.1475	3.7823	4.4961	4.4975	3.6256	2.7225	2.3514	3.5113	2.1201	1.0856		1.8471
H15	2.7261	3.4691	2.3903	3.5148	4.4610	4.7876	5.4189	4.3311	3.4905	3.6617	4.1376	2.1216	1.0856	1.8471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	116.818	C1	C12	C13	121.681
H2	C1	H3	107.890	H2	C1	H4	106.731
H2	C1	C12	111.603	H3	C1	H4	108.186
H3	C1	C12	111.405	H4	C1	C12	110.830
C5	C9	H10	109.202	C5	C9	H11	108.795
C5	C9	C12	113.636	H6	C5	H7	107.575
H6	C5	H8	107.936	H6	C5	C9	111.749
H7	C5	H8	108.110	H7	C5	C9	110.670
H8	C5	C9	110.656	C9	C12	C13	121.500
H10	C9	H11	106.631	H10	C9	C12	109.178
H11	C9	C12	109.162	C12	C13	H14	121.638
C12	C13	H15	121.783	H14	C13	H15	116.580

All results from a given calculation for C₅H₁₀ (1-Butene, 2-methyl-)

using model chemistry: B2PLYP/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

Number	Element	Mulliken
1	C	-0.516
2	H	0.163
3	H	0.162
4	H	0.158
5	C	-0.463
6	H	0.153
7	H	0.153
8	H	0.158
9	C	-0.330
10	H	0.153
11	H	0.148
12	C	0.184
13	C	-0.418
14	H	0.147
15	H	0.146

	x	y	z
x	8.805	-0.810	-0.712
y	-0.810	8.461	0.357
z	-0.712	0.357	5.879

<r²>	143.596
(<r²>)^1/2	11.983

All results from a given calculation for C5H10 (1-Butene, 2-methyl-)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀ (1-Butene, 2-methyl-)