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	-195.947015
Energy at 298.15K	-195.957821
Nuclear repulsion energy	182.747829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3082	3020	24.18
2	A	3073	3011	24.15
3	A	3058	2996	22.25
4	A	3048	2986	21.23
5	A	2997	2936	22.13
6	A	2986	2925	14.04
7	A	2985	2924	35.62
8	A	2950	2890	29.27
9	A	2866	2808	64.75
10	A	2854	2796	44.06
11	A	2822	2764	48.01
12	A	1488	1458	5.73
13	A	1482	1451	12.34
14	A	1475	1445	2.93
15	A	1459	1430	5.63
16	A	1454	1424	28.10
17	A	1443	1414	5.12
18	A	1441	1412	6.92
19	A	1397	1369	4.72
20	A	1391	1363	18.98
21	A	1379	1351	10.84
22	A	1367	1339	2.51
23	A	1331	1304	1.86
24	A	1268	1242	9.35
25	A	1244	1219	0.18
26	A	1101	1079	0.30
27	A	1092	1069	0.15
28	A	1042	1021	11.89
29	A	986	966	3.65
30	A	977	957	3.10
31	A	954	934	0.84
32	A	933	914	0.88
33	A	765	749	4.10
34	A	758	742	1.37
35	A	465	455	1.87
36	A	382	374	0.02
37	A	294	288	0.14
38	A	289	283	2.46
39	A	219	215	2.15
40	A	142	139	0.05
41	A	117	115	0.05
42	A	72	71	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.527	1.473	0.054
H2	0.395	1.942	-0.335
H3	-1.392	1.919	-0.472
H4	-0.612	1.802	1.120
C5	2.028	-0.048	-0.131
H6	2.156	0.852	0.497
H7	2.902	-0.700	0.042
H8	2.048	0.276	-1.187
C9	0.731	-0.771	0.189
H10	0.685	-1.732	-0.367
H11	0.756	-1.082	1.266
C12	-0.511	0.000	-0.086
C13	-1.797	-0.731	-0.084
H14	-1.695	-1.742	-0.523
H15	-2.203	-0.883	0.947
H16	-2.582	-0.186	-0.641

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.1060	1.1063	1.1189	2.9793	2.7888	4.0592	3.0989	2.5752	3.4523	3.1053	1.4790	2.5473	3.4691	3.0258	2.7309
H2	1.1060		1.7925	1.7757	2.5828	2.2318	3.6613	2.4966	2.7834	3.6862	3.4414	2.1576	3.4666	4.2407	4.0470	3.6726
H3	1.1063	1.7925		1.7767	3.9600	3.8290	5.0553	3.8784	3.4890	4.2016	4.0793	2.1460	2.7086	3.6739	3.2439	2.4236
H4	1.1189	1.7757	1.7767		3.4583	2.9918	4.4464	3.8377	3.0478	4.0481	3.1957	2.1704	3.0449	4.0543	3.1259	3.3068
C5	2.9793	2.5828	3.9600	3.4583		1.1048	1.1034	1.1052	1.5191	2.1671	2.1537	2.5401	3.8861	4.1097	4.4450	4.6408
H6	2.7888	2.2318	3.8290	2.9918	1.1048		1.7808	1.7831	2.1812	3.0964	2.5078	2.8592	4.2973	4.7540	4.7123	4.9820
H7	4.0592	3.6613	5.0553	4.4464	1.1034	1.7808		1.7863	2.1776	2.4799	2.5002	3.4865	4.7010	4.7481	5.1875	5.5507
H8	3.0989	2.4966	3.8784	3.8377	1.1052	1.7831	1.7863		2.1736	2.5622	3.0876	2.7998	4.1252	4.3046	4.8956	4.6855
C9	2.5752	2.7834	3.4890	3.0478	1.5191	2.1812	2.1776	2.1736		1.1118	1.1221	1.4870	2.5427	2.7087	3.0317	3.4651
H10	3.4523	3.6862	4.2016	4.0481	2.1671	3.0964	2.4799	2.5622	1.1118		1.7599	2.1241	2.6913	2.3855	3.2841	3.6253
H11	3.1053	3.4414	4.0793	3.1957	2.1537	2.5078	2.5002	3.0876	1.1221	1.7599		2.1461	2.9098	3.1065	2.9826	3.9484
C12	1.4790	2.1576	2.1460	2.1704	2.5401	2.8592	3.4865	2.7998	1.4870	2.1241	2.1461		1.4795	2.1520	2.1699	2.1526
C13	2.5473	3.4666	2.7086	3.0449	3.8861	4.2973	4.7010	4.1252	2.5427	2.6913	2.9098	1.4795		1.1072	1.1183	1.1067
H14	3.4691	4.2407	3.6739	4.0543	4.1097	4.7540	4.7481	4.3046	2.7087	2.3855	3.1065	2.1520	1.1072		1.7767	1.7956
H15	3.0258	4.0470	3.2439	3.1259	4.4450	4.7123	5.1875	4.8956	3.0317	3.2841	2.9826	2.1699	1.1183	1.7767		1.7759
H16	2.7309	3.6726	2.4236	3.3068	4.6408	4.9820	5.5507	4.6855	3.4651	3.6253	3.9484	2.1526	1.1067	1.7956	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	120.508	C1	C12	C13	118.859
H2	C1	H3	108.242	H2	C1	H4	105.905
H2	C1	C12	112.364	H3	C1	H4	105.964
H3	C1	C12	111.396	H4	C1	C12	112.583
C5	C9	H10	109.953	C5	C9	H11	108.322
C5	C9	C12	115.336	H6	C5	H7	107.499
H6	C5	H8	107.575	H6	C5	C9	111.488
H7	C5	H8	107.959	H7	C5	C9	111.287
H8	C5	C9	110.856	C9	C12	C13	117.988
H10	C9	H11	103.960	H10	C9	C12	108.776
H11	C9	C12	109.888	C12	C13	H14	111.792
C12	C13	H15	112.550	C12	C13	H16	111.871
H14	C13	H15	105.947	H14	C13	H16	108.400
H15	C13	H16	105.906

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

using model chemistry: LSDA/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	-0.563
2	H	0.170
3	H	0.165
4	H	0.165
5	C	-0.508
6	H	0.166
7	H	0.161
8	H	0.170
9	C	-0.353
10	H	0.160
11	H	0.157
12	C	0.174
13	C	-0.563
14	H	0.166
15	H	0.165
16	H	0.166

	x	y	z	Total
	0.003	-0.001	0.240	0.240
CHELPG
AIM
ESP

	x	y	z
x	9.303	-0.096	0.082
y	-0.096	8.663	0.004
z	0.082	0.004	6.956

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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