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	-197.185713
Energy at 298.15K	-197.196406
Nuclear repulsion energy	181.884189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3095	2991	42.25
2	A	3088	2985	35.01
3	A	3085	2982	35.23
4	A	3075	2972	26.32
5	A	3043	2941	25.31
6	A	3032	2931	35.95
7	A	3029	2928	25.34
8	A	3029	2928	17.33
9	A	2920	2823	88.45
10	A	2914	2816	32.28
11	A	2898	2801	43.34
12	A	1508	1458	3.54
13	A	1501	1451	5.17
14	A	1492	1442	3.49
15	A	1485	1436	13.99
16	A	1481	1432	3.34
17	A	1473	1424	1.80
18	A	1468	1419	0.52
19	A	1417	1369	2.16
20	A	1411	1364	3.77
21	A	1396	1350	3.51
22	A	1378	1332	0.13
23	A	1302	1259	0.93
24	A	1281	1238	6.79
25	A	1247	1205	4.61
26	A	1106	1069	1.46
27	A	1061	1025	2.21
28	A	1037	1003	3.17
29	A	997	964	0.38
30	A	985	952	1.37
31	A	939	907	1.00
32	A	933	901	0.21
33	A	774	748	1.40
34	A	734	710	1.84
35	A	448	433	0.75
36	A	378	366	0.09
37	A	321	310	1.47
38	A	258	250	0.33
39	A	201	195	0.70
40	A	130	125	0.01
41	A	120	116	0.05
42	A	29	28	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.682	1.470	0.064
H2	0.204	2.033	-0.233
H3	-1.523	1.830	-0.531
H4	-0.895	1.752	1.109
C5	2.062	-0.034	-0.235
H6	2.198	1.003	0.073
H7	2.940	-0.590	0.098
H8	2.042	-0.058	-1.326
C9	0.783	-0.644	0.352
H10	0.751	-1.708	0.102
H11	0.861	-0.609	1.453
C12	-0.502	-0.005	-0.080
C13	-1.727	-0.854	-0.148
H14	-1.511	-1.847	-0.550
H15	-2.174	-1.012	0.848
H16	-2.504	-0.397	-0.764

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.0906	1.0917	1.1029	3.1434	2.9172	4.1666	3.4179	2.5885	3.4859	2.9381	1.4930	2.5576	3.4737	3.0002	2.7370
H2	1.0906		1.7646	1.7567	2.7795	2.2650	3.8045	2.9904	2.8011	3.7952	3.2023	2.1621	3.4746	4.2539	4.0117	3.6767
H3	1.0917	1.7646		1.7580	4.0520	3.8596	5.1158	4.1114	3.4962	4.2528	3.9460	2.1482	2.7193	3.6767	3.2249	2.4441
H4	1.1029	1.7567	1.7580		3.7066	3.3461	4.6054	4.2218	3.0217	3.9613	2.9623	2.1573	3.0112	4.0105	3.0569	3.2734
C5	3.1434	2.7795	4.0520	3.7066		1.0902	1.0909	1.0911	1.5340	2.1531	2.1503	2.5689	3.8781	4.0198	4.4807	4.6113
H6	2.9172	2.2650	3.8596	3.3461	1.0902		1.7575	1.7627	2.1890	3.0730	2.5079	2.8856	4.3478	4.7190	4.8758	4.9768
H7	4.1666	3.8045	5.1158	4.6054	1.0909	1.7575		1.7654	2.1720	2.4580	2.4816	3.4953	4.6807	4.6705	5.1858	5.5151
H8	3.4179	2.9904	4.1114	4.2218	1.0911	1.7627	1.7654		2.1778	2.5349	3.0691	2.8326	4.0278	4.0529	4.8380	4.5928
C9	2.5885	2.8011	3.4962	3.0217	1.5340	2.1890	2.1720	2.1778		1.0931	1.1040	1.4989	2.5684	2.7436	3.0212	3.4808
H10	3.4859	3.7952	4.2528	3.9613	2.1531	3.0730	2.4580	2.5349	1.0931		1.7452	2.1214	2.6322	2.3583	3.0977	3.6141
H11	2.9381	3.2023	3.9460	2.9623	2.1503	2.5079	2.4816	3.0691	1.1040	1.7452		2.1380	3.0531	3.3427	3.1210	4.0355
C12	1.4930	2.1621	2.1482	2.1573	2.5689	2.8856	3.4953	2.8326	1.4989	2.1214	2.1380		1.4926	2.1525	2.1612	2.1521
C13	2.5576	3.4746	2.7193	3.0112	3.8781	4.3478	4.6807	4.0278	2.5684	2.6322	3.0531	1.4926		1.0920	1.1029	1.0923
H14	3.4737	4.2539	3.6767	4.0105	4.0198	4.7190	4.6705	4.0529	2.7436	2.3583	3.3427	2.1525	1.0920		1.7579	1.7702
H15	3.0002	4.0117	3.2249	3.0569	4.4807	4.8758	5.1858	4.8380	3.0212	3.0977	3.1210	2.1612	1.1029	1.7579		1.7565
H16	2.7370	3.6767	2.4441	3.2734	4.6113	4.9768	5.5151	4.5928	3.4808	3.6141	4.0355	2.1521	1.0923	1.7702	1.7565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	119.806	C1	C12	C13	117.889
H2	C1	H3	107.910	H2	C1	H4	106.420
H2	C1	C12	112.692	H3	C1	H4	106.458
H3	C1	C12	111.481	H4	C1	C12	111.533
C5	C9	H10	108.923	C5	C9	H11	108.090
C5	C9	C12	115.766	H6	C5	H7	107.374
H6	C5	H8	107.817	H6	C5	C9	111.948
H7	C5	H8	108.007	H7	C5	C9	110.541
H8	C5	C9	110.985	C9	C12	C13	118.313
H10	C9	H11	105.180	H10	C9	C12	108.850
H11	C9	C12	109.509	C12	C13	H14	111.846
C12	C13	H15	111.876	C12	C13	H16	111.798
H14	C13	H15	106.434	H14	C13	H16	108.277
H15	C13	H16	106.286

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

using model chemistry: B3LYP/cc-pVTZ

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	ESP
1	C	-0.292	-0.286
2	H	0.096	0.065
3	H	0.094	0.083
4	H	0.081	0.085
5	C	-0.300	-0.274
6	H	0.092	0.081
7	H	0.096	0.064
8	H	0.093	0.057
9	C	-0.138	0.067
10	H	0.084	0.023
11	H	0.074	0.007
12	C	0.039	0.137
13	C	-0.288	-0.492
14	H	0.093	0.117
15	H	0.082	0.124
16	H	0.093	0.140

	x	y	z	Total
	-0.043	-0.026	0.193	0.200
CHELPG
AIM
ESP	-0.075	-0.006	0.235	0.247

	x	y	z
x	10.551	0.045	0.062
y	0.045	9.477	-0.018
z	0.062	-0.018	8.075

<r²>	156.473
(<r²>)^1/2	12.509

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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