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	-196.834439
Energy at 298.15K	-196.845213
HF Energy	-196.625243
Nuclear repulsion energy	181.728324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3000	36.63
2	A	3154	2994	30.46
3	A	3147	2988	43.21
4	A	3138	2979	24.47
5	A	3103	2946	26.66
6	A	3092	2935	29.37
7	A	3083	2926	22.38
8	A	3077	2921	24.28
9	A	2994	2842	60.94
10	A	2988	2837	28.57
11	A	2964	2814	39.22
12	A	1560	1481	1.82
13	A	1552	1473	5.06
14	A	1544	1466	2.61
15	A	1536	1458	14.79
16	A	1534	1456	1.53
17	A	1524	1446	2.07
18	A	1520	1442	0.53
19	A	1464	1390	2.67
20	A	1456	1382	1.86
21	A	1446	1373	2.49
22	A	1414	1342	0.21
23	A	1337	1269	0.89
24	A	1313	1246	7.39
25	A	1276	1211	6.20
26	A	1140	1082	0.79
27	A	1090	1035	0.98
28	A	1066	1012	3.99
29	A	1020	969	0.72
30	A	1009	958	1.57
31	A	964	915	0.62
32	A	959	910	0.28
33	A	786	746	1.37
34	A	750	712	1.37
35	A	457	433	0.76
36	A	384	364	0.08
37	A	310	294	1.73
38	A	282	268	0.09
39	A	208	197	0.92
40	A	135	128	0.01
41	A	122	116	0.05
42	A	41	39	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.615	1.481	0.069
H2	0.257	2.015	-0.319
H3	-1.504	1.876	-0.434
H4	-0.703	1.744	1.136
C5	2.060	-0.042	-0.191
H6	2.196	0.950	0.247
H7	2.927	-0.648	0.087
H8	2.059	0.069	-1.280
C9	0.763	-0.704	0.290
H10	0.728	-1.738	-0.077
H11	0.796	-0.782	1.391
C12	-0.504	-0.003	-0.120
C13	-1.772	-0.804	-0.118
H14	-1.617	-1.804	-0.536
H15	-2.162	-0.940	0.905
H16	-2.560	-0.309	-0.695

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.0942	1.0944	1.1030	3.0891	2.8667	4.1328	3.3115	2.5929	3.4907	2.9768	1.5000	2.5675	3.4869	2.9920	2.7511
H2	1.0942		1.7700	1.7647	2.7379	2.2835	3.7925	2.8211	2.8323	3.7899	3.3226	2.1659	3.4791	4.2596	4.0105	3.6715
H3	1.0944	1.7700		1.7672	4.0539	3.8742	5.1256	4.0837	3.5098	4.2624	3.9603	2.1516	2.7117	3.6831	3.1869	2.4411
H4	1.1030	1.7647	1.7672		3.5477	3.1348	4.4722	4.0343	2.9767	3.9550	2.9485	2.1613	3.0341	4.0272	3.0637	3.3191
C5	3.0891	2.7379	4.0539	3.5477		1.0934	1.0940	1.0940	1.5337	2.1589	2.1563	2.5645	3.9074	4.0917	4.4532	4.6548
H6	2.8667	2.2835	3.8742	3.1348	1.0934		1.7644	1.7686	2.1896	3.0797	2.5040	2.8866	4.3540	4.7687	4.7958	5.0096
H7	4.1328	3.7925	5.1256	4.4722	1.0940	1.7644		1.7705	2.1747	2.4597	2.5022	3.4969	4.7063	4.7304	5.1628	5.5531
H8	3.3115	2.8211	4.0837	4.0343	1.0940	1.7686	1.7705		2.1776	2.5460	3.0747	2.8138	4.0976	4.1924	4.8589	4.6715
C9	2.5929	2.8323	3.5098	2.9767	1.5337	2.1896	2.1747	2.1776		1.0968	1.1047	1.5045	2.5693	2.7485	2.9980	3.4882
H10	3.4907	3.7899	4.2624	3.9550	2.1589	3.0797	2.4597	2.5460	1.0968		1.7527	2.1279	2.6694	2.3910	3.1548	3.6384
H11	2.9768	3.3226	3.9603	2.9485	2.1563	2.5040	2.5022	3.0747	1.1047	1.7527		2.1402	2.9787	3.2529	3.0019	3.9799
C12	1.5000	2.1659	2.1516	2.1613	2.5645	2.8866	3.4969	2.8138	1.5045	2.1279	2.1402		1.5001	2.1577	2.1633	2.1572
C13	2.5675	3.4791	2.7117	3.0341	3.9074	4.3540	4.7063	4.0976	2.5693	2.6694	2.9787	1.5001		1.0950	1.1030	1.0950
H14	3.4869	4.2596	3.6831	4.0272	4.0917	4.7687	4.7304	4.1924	2.7485	2.3910	3.2529	2.1577	1.0950		1.7660	1.7746
H15	2.9920	4.0105	3.1869	3.0637	4.4532	4.7958	5.1628	4.8589	2.9980	3.1548	3.0019	2.1633	1.1030	1.7660		1.7654
H16	2.7511	3.6715	2.4411	3.3191	4.6548	5.0096	5.5531	4.6715	3.4882	3.6384	3.9799	2.1572	1.0950	1.7746	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	119.312	C1	C12	C13	117.693
H2	C1	H3	107.950	H2	C1	H4	106.862
H2	C1	C12	112.264	H3	C1	H4	107.067
H3	C1	C12	111.098	H4	C1	C12	111.343
C5	C9	H10	109.190	C5	C9	H11	108.527
C5	C9	C12	115.140	H6	C5	H7	107.527
H6	C5	H8	107.905	H6	C5	C9	111.818
H7	C5	H8	108.032	H7	C5	C9	110.583
H8	C5	C9	110.823	C9	C12	C13	117.547
H10	C9	H11	105.524	H10	C9	C12	108.768
H11	C9	C12	109.259	C12	C13	H14	111.546
C12	C13	H15	111.501	C12	C13	H16	111.504
H14	C13	H15	106.920	H14	C13	H16	108.255
H15	C13	H16	106.870

All results from a given calculation for C₅H₁₁ (2-Methylbut-2-yl radical)

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	-0.501
2	H	0.161
3	H	0.154
4	H	0.149
5	C	-0.465
6	H	0.152
7	H	0.150
8	H	0.154
9	C	-0.303
10	H	0.145
11	H	0.141
12	C	0.101
13	C	-0.497
14	H	0.154
15	H	0.150
16	H	0.154

	x	y	z
x	8.746	-0.026	0.095
y	-0.026	8.004	0.001
z	0.095	0.001	6.708

<r²>	156.109
(<r²>)^1/2	12.494

All results from a given calculation for C5H11 (2-Methylbut-2-yl radical)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₁₁ (2-Methylbut-2-yl radical)