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	-197.065143
Energy at 298.15K	-197.075980
HF Energy	-197.065143
Nuclear repulsion energy	181.475630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	2994	46.26
2	A	3139	2990	41.63
3	A	3131	2982	32.82
4	A	3123	2975	25.59
5	A	3090	2944	19.17
6	A	3080	2934	32.60
7	A	3073	2927	28.21
8	A	3059	2914	36.69
9	A	2988	2846	69.96
10	A	2977	2836	48.93
11	A	2970	2830	45.34
12	A	1521	1449	6.22
13	A	1509	1437	5.29
14	A	1505	1433	4.43
15	A	1501	1430	7.66
16	A	1493	1422	14.74
17	A	1486	1416	2.90
18	A	1482	1412	1.98
19	A	1426	1359	1.77
20	A	1421	1354	6.48
21	A	1412	1345	7.60
22	A	1377	1311	0.45
23	A	1337	1274	1.07
24	A	1294	1233	5.75
25	A	1260	1200	1.76
26	A	1093	1042	2.09
27	A	1066	1016	2.79
28	A	1041	991	3.05
29	A	1018	970	0.40
30	A	989	942	1.14
31	A	950	905	0.37
32	A	939	895	0.58
33	A	797	759	2.01
34	A	751	715	1.60
35	A	434	414	1.12
36	A	389	370	0.13
37	A	349	332	1.35
38	A	227	217	0.15
39	A	200	190	1.67
40	A	155	147	0.01
41	A	130	124	0.04
42	A	70	67	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.875	1.436	0.012
H2	-0.007	2.097	-0.088
H3	-1.581	1.681	-0.790
H4	-1.372	1.704	0.961
C5	2.032	-0.040	-0.356
H6	2.064	1.038	-0.548
H7	2.983	-0.325	0.105
H8	1.953	-0.548	-1.322
C9	0.846	-0.409	0.552
H10	0.863	-1.490	0.737
H11	0.999	0.072	1.532
C12	-0.489	-0.009	-0.008
C13	-1.566	-1.030	-0.186
H14	-1.157	-2.006	-0.471
H15	-2.140	-1.184	0.745
H16	-2.290	-0.726	-0.951

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.0953	1.0964	1.1040	3.2811	3.0188	4.2423	3.7031	2.5805	3.4798	2.7720	1.4961	2.5691	3.4872	3.0002	2.7575
H2	1.0953		1.7727	1.7656	2.9655	2.3715	3.8528	3.5151	2.7235	3.7818	2.7816	2.1615	3.4953	4.2777	4.0006	3.7311
H3	1.0964	1.7727		1.7640	4.0254	3.7097	5.0654	4.2116	3.4729	4.2850	3.8262	2.1588	2.7779	3.7248	3.2979	2.5141
H4	1.1040	1.7656	1.7640		4.0449	3.8114	4.8801	4.6191	3.0906	3.9049	2.9343	2.1576	2.9720	3.9829	2.9966	3.2258
C5	3.2811	2.9655	4.0254	4.0449		1.0946	1.0949	1.0943	1.5388	2.1595	2.1552	2.5447	3.7355	3.7481	4.4637	4.4162
H6	3.0188	2.3715	3.7097	3.8114	1.0946		1.7683	1.7678	2.1879	3.0790	2.5283	2.8114	4.1934	4.4322	4.9275	4.7149
H7	4.2423	3.8528	5.0654	4.8801	1.0949	1.7683		1.7743	2.1851	2.5000	2.4760	3.4880	4.6125	4.5054	5.2337	5.3927
H8	3.7031	3.5151	4.2116	4.6191	1.0943	1.7678	1.7743		2.1808	2.5126	3.0724	2.8242	3.7285	3.5382	4.6285	4.2623
C9	2.5805	2.7235	3.4729	3.0906	1.5388	2.1879	2.1851	2.1808		1.0965	1.1028	1.5018	2.5975	2.7583	3.0906	3.4918
H10	3.4798	3.7818	4.2850	3.9049	2.1595	3.0790	2.5000	2.5126	1.0965		1.7582	2.1392	2.6388	2.4099	3.0185	3.6572
H11	2.7720	2.7816	3.8262	2.9343	2.1552	2.5283	2.4760	3.0724	1.1028	1.7582		2.1433	3.2784	3.6030	3.4715	4.1978
C12	1.4961	2.1615	2.1588	2.1576	2.5447	2.8114	3.4880	2.8242	1.5018	2.1392	2.1433		1.4950	2.1560	2.1619	2.1556
C13	2.5691	3.4953	2.7779	2.9720	3.7355	4.1934	4.6125	3.7285	2.5975	2.6388	3.2784	1.4950		1.0954	1.1044	1.0965
H14	3.4872	4.2777	3.7248	3.9829	3.7481	4.4322	4.5054	3.5382	2.7583	2.4099	3.6030	2.1560	1.0954		1.7664	1.7754
H15	3.0002	4.0006	3.2979	2.9966	4.4637	4.9275	5.2337	4.6285	3.0906	3.0185	3.4715	2.1619	1.1044	1.7664		1.7632
H16	2.7575	3.7311	2.5141	3.2258	4.4162	4.7149	5.3927	4.2623	3.4918	3.6572	4.1978	2.1556	1.0965	1.7754	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	118.806	C1	C12	C13	118.391
H2	C1	H3	107.960	H2	C1	H4	106.789
H2	C1	C12	112.116	H3	C1	H4	106.579
H3	C1	C12	111.833	H4	C1	C12	111.259
C5	C9	H10	108.902	C5	C9	H11	108.217
C5	C9	C12	113.627	H6	C5	H7	107.724
H6	C5	H8	107.733	H6	C5	C9	111.248
H7	C5	H8	108.288	H7	C5	C9	111.007
H8	C5	C9	110.704	C9	C12	C13	120.170
H10	C9	H11	106.152	H10	C9	C12	109.853
H11	C9	C12	109.806	C12	C13	H14	111.748
C12	C13	H15	111.666	C12	C13	H16	111.651
H14	C13	H15	106.827	H14	C13	H16	108.191
H15	C13	H16	106.473

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.677
2	H	0.151
3	H	0.157
4	H	0.162
5	C	-0.537
6	H	0.148
7	H	0.152
8	H	0.160
9	C	-0.205
10	H	0.145
11	H	0.151
12	C	0.279
13	C	-0.558
14	H	0.157
15	H	0.160
16	H	0.155

	x	y	z	Total
	-0.090	-0.025	0.227	0.246
CHELPG
AIM
ESP

	x	y	z
x	9.998	0.013	0.078
y	0.013	9.014	0.007
z	0.078	0.007	7.962

<r²>	156.038
(<r²>)^1/2	12.492

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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