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	-157.762916
Energy at 298.15K	-157.771631
Nuclear repulsion energy	126.525017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3023	18.79
2	A	3144	2993	49.42
3	A	3142	2990	48.17
4	A	3061	2913	20.55
5	A	2954	2812	29.82
6	A	1520	1446	11.07
7	A	1510	1437	8.47
8	A	1476	1405	3.73
9	A	1419	1351	6.25
10	A	1328	1264	3.94
11	A	1213	1155	0.86
12	A	1093	1041	1.07
13	A	998	950	1.29
14	A	830	790	0.06
15	A	538	512	39.23
16	A	410	390	17.43
17	A	359	342	0.69
18	A	264	251	0.20
19	A	3282	3124	15.04
20	A	3142	2991	17.52
21	A	3139	2987	4.06
22	A	3057	2910	42.03
23	A	1498	1426	4.08
24	A	1495	1423	0.20
25	A	1404	1337	8.01
26	A	1334	1270	0.60
27	A	1194	1136	0.51
28	A	979	932	0.00
29	A	947	902	0.86
30	A	913	869	0.70
31	A	374	356	0.22
32	A	237	225	0.01
33	A	125	119	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.355	0.000
C2	1.475	0.139	0.000
H3	-0.185	1.445	0.000
H4	2.036	0.131	0.929
H5	2.036	0.131	-0.929
C6	-0.652	-0.210	-1.265
C7	-0.652	-0.210	1.265
H8	-0.526	-1.297	-1.311
H9	-1.724	0.007	-1.285
H10	-0.205	0.218	-2.167
H11	-0.526	-1.297	1.311
H12	-1.724	0.007	1.285
H13	-0.205	0.218	2.167

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.4907	1.1056	2.2490	2.2490	1.5312	1.5312	2.1735	2.1783	2.1807	2.1735	2.1783	2.1807
C2	1.4907		2.1121	1.0850	1.0850	2.4994	2.4994	2.7904	3.4501	2.7428	2.7904	3.4501	2.7428
H3	1.1056	2.1121		2.7423	2.7423	2.1349	2.1349	3.0581	2.4671	2.4901	3.0581	2.4671	2.4901
H4	2.2490	1.0850	2.7423		1.8573	3.4865	2.7307	3.6911	4.3653	3.8224	2.9586	3.7791	2.5617
H5	2.2490	1.0850	2.7423	1.8573		2.7307	3.4865	2.9586	3.7791	2.5617	3.6911	4.3653	3.8224
C6	1.5312	2.4994	2.1349	3.4865	2.7307		2.5298	1.0946	1.0939	1.0939	2.7988	2.7749	3.4871
C7	1.5312	2.4994	2.1349	2.7307	3.4865	2.5298		2.7988	2.7749	3.4871	1.0946	1.0939	1.0939
H8	2.1735	2.7904	3.0581	3.6911	2.9586	1.0946	2.7988		1.7708	1.7689	2.6226	3.1429	3.8071
H9	2.1783	3.4501	2.4671	4.3653	3.7791	1.0939	2.7749	1.7708		1.7689	3.1429	2.5706	3.7774
H10	2.1807	2.7428	2.4901	3.8224	2.5617	1.0939	3.4871	1.7689	1.7689		3.8071	3.7774	4.3334
H11	2.1735	2.7904	3.0581	2.9586	3.6911	2.7988	1.0946	2.6226	3.1429	3.8071		1.7708	1.7689
H12	2.1783	3.4501	2.4671	3.7791	4.3653	2.7749	1.0939	3.1429	2.5706	3.7774	1.7708		1.7689
H13	2.1807	2.7428	2.4901	2.5617	3.8224	3.4871	1.0939	3.8071	3.7774	4.3334	1.7689	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.842	C1	C2	H5	120.842
C1	C6	H8	110.630	C1	C6	H9	111.054
C1	C6	H10	111.247	C1	C7	H11	110.630
C1	C7	H12	111.054	C1	C7	H13	111.247
C2	C1	H3	107.959	C2	C1	C6	111.592
C2	C1	C7	111.592	H3	C1	C6	107.011
H3	C1	C7	107.011	H4	C2	H5	117.713
C6	C1	C7	111.396	H8	C6	H9	108.021
H8	C6	H10	107.850	H9	C6	H10	107.902
H11	C7	H12	108.021	H11	C7	H13	107.850
H12	C7	H13	107.902

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

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

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	0.222
2	C	-0.444
3	H	0.173
4	H	0.153
5	H	0.153
6	C	-0.625
7	C	-0.625
8	H	0.170
9	H	0.162
10	H	0.163
11	H	0.170
12	H	0.162
13	H	0.163

	x	y	z	Total
	-0.235	0.242	0.000	0.337
CHELPG
AIM
ESP

<r²>	94.613
(<r²>)^1/2	9.727

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

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

States and conformations

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