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	-157.757651
Energy at 298.15K	-157.766362
Nuclear repulsion energy	126.571776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3024	17.67
2	A	3151	2998	50.26
3	A	3149	2996	45.78
4	A	3066	2917	17.61
5	A	2957	2814	32.26
6	A	1529	1454	7.28
7	A	1518	1445	5.60
8	A	1483	1411	1.86
9	A	1426	1357	3.63
10	A	1334	1270	4.09
11	A	1218	1159	1.02
12	A	1099	1045	1.56
13	A	1001	952	1.86
14	A	832	792	0.08
15	A	522	497	23.85
16	A	404	385	14.88
17	A	358	341	0.58
18	A	265	252	0.10
19	A	3285	3126	16.34
20	A	3148	2995	15.68
21	A	3146	2993	5.06
22	A	3062	2914	35.39
23	A	1507	1434	2.38
24	A	1504	1431	0.35
25	A	1411	1343	5.17
26	A	1343	1278	0.89
27	A	1198	1140	0.29
28	A	982	935	0.02
29	A	950	904	0.96
30	A	915	870	0.91
31	A	372	354	0.10
32	A	239	228	0.00
33	A	132	125	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.355	0.000
C2	1.474	0.136	0.000
H3	-0.186	1.445	0.000
H4	2.036	0.137	0.928
H5	2.036	0.137	-0.928
C6	-0.652	-0.210	-1.264
C7	-0.652	-0.210	1.264
H8	-0.525	-1.296	-1.311
H9	-1.724	0.006	-1.285
H10	-0.205	0.217	-2.166
H11	-0.525	-1.296	1.311
H12	-1.724	0.006	1.285
H13	-0.205	0.217	2.166

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.4905	1.1055	2.2480	2.2480	1.5307	1.5307	2.1729	2.1783	2.1798	2.1729	2.1783	2.1798
C2	1.4905		2.1143	1.0846	1.0846	2.4978	2.4978	2.7869	3.4491	2.7417	2.7869	3.4491	2.7417
H3	1.1055	2.1143		2.7403	2.7403	2.1344	2.1344	3.0573	2.4672	2.4895	3.0573	2.4672	2.4895
H4	2.2480	1.0846	2.7403		1.8556	3.4857	2.7311	3.6910	4.3646	3.8208	2.9596	3.7789	2.5614
H5	2.2480	1.0846	2.7403	1.8556		2.7311	3.4857	2.9596	3.7789	2.5614	3.6910	4.3646	3.8208
C6	1.5307	2.4978	2.1344	3.4857	2.7311		2.5281	1.0941	1.0935	1.0936	2.7972	2.7738	3.4851
C7	1.5307	2.4978	2.1344	2.7311	3.4857	2.5281		2.7972	2.7738	3.4851	1.0941	1.0935	1.0936
H8	2.1729	2.7869	3.0573	3.6910	2.9596	1.0941	2.7972		1.7700	1.7676	2.6214	3.1418	3.8051
H9	2.1783	3.4491	2.4672	4.3646	3.7789	1.0935	2.7738	1.7700		1.7682	3.1418	2.5704	3.7762
H10	2.1798	2.7417	2.4895	3.8208	2.5614	1.0936	3.4851	1.7676	1.7682		3.8051	3.7762	4.3315
H11	2.1729	2.7869	3.0573	2.9596	3.6910	2.7972	1.0941	2.6214	3.1418	3.8051		1.7700	1.7676
H12	2.1783	3.4491	2.4672	3.7789	4.3646	2.7738	1.0935	3.1418	2.5704	3.7762	1.7700		1.7682
H13	2.1798	2.7417	2.4895	2.5614	3.8208	3.4851	1.0936	3.8051	3.7762	4.3315	1.7676	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.805	C1	C2	H5	120.805
C1	C6	H8	110.646	C1	C6	H9	111.119
C1	C6	H10	111.233	C1	C7	H11	110.646
C1	C7	H12	111.119	C1	C7	H13	111.233
C2	C1	H3	108.151	C2	C1	C6	111.530
C2	C1	C7	111.530	H3	C1	C6	107.016
H3	C1	C7	107.016	H4	C2	H5	117.624
C6	C1	C7	111.335	H8	C6	H9	108.016
H8	C6	H10	107.797	H9	C6	H10	107.891
H11	C7	H12	108.016	H11	C7	H13	107.797
H12	C7	H13	107.891

All results from a given calculation for CH₂CH(CH₃)₂ (Isobutyl radical)

using model chemistry: mPW1PW91/6-31G**

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	-0.130
2	C	-0.256
3	H	0.136
4	H	0.122
5	H	0.122
6	C	-0.385
7	C	-0.385
8	H	0.133
9	H	0.127
10	H	0.128
11	H	0.133
12	H	0.127
13	H	0.128

	x	y	z	Total
	-0.147	0.178	0.000	0.231
CHELPG
AIM
ESP

<r²>	94.052
(<r²>)^1/2	9.698

All results from a given calculation for CH2CH(CH3)2 (Isobutyl radical)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for CH₂CH(CH₃)₂ (Isobutyl radical)