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	-157.792643
Energy at 298.15K	-157.801186
HF Energy	-157.792643
Nuclear repulsion energy	122.390416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3046	23.40
2	A	3136	2995	30.65
3	A	3130	2989	20.96
4	A	3128	2987	36.19
5	A	3056	2918	28.21
6	A	3050	2913	31.37
7	A	3021	2885	28.10
8	A	2985	2851	41.90
9	A	2965	2832	35.84
10	A	1518	1449	4.81
11	A	1507	1439	8.74
12	A	1498	1430	7.50
13	A	1483	1416	1.31
14	A	1480	1413	9.32
15	A	1437	1373	2.06
16	A	1427	1363	5.97
17	A	1412	1348	1.99
18	A	1326	1266	4.12
19	A	1282	1224	0.15
20	A	1194	1140	0.22
21	A	1143	1091	0.44
22	A	1078	1030	1.29
23	A	1046	999	0.23
24	A	1003	958	3.72
25	A	981	937	0.67
26	A	863	824	0.29
27	A	784	749	0.89
28	A	439	420	0.18
29	A	369	352	28.07
30	A	266	254	1.52
31	A	247	236	0.62
32	A	106	101	0.50
33	A	81	77	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.975	-0.045	-0.075
H2	2.051	-0.833	-0.832
H3	2.664	0.756	-0.347
H4	2.342	-0.481	0.866
C5	0.578	0.446	0.053
H6	0.411	1.468	0.380
C7	-0.568	-0.503	0.104
H8	-0.567	-1.033	1.070
H9	-0.426	-1.286	-0.650
C10	-1.927	0.167	-0.092
H11	-2.099	0.928	0.673
H12	-1.983	0.654	-1.067
H13	-2.739	-0.560	-0.029

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0946	1.0913	1.1004	1.4864	2.2229	2.5900	2.9581	2.7631	3.9076	4.2547	4.1396	4.7420
H2	1.0946		1.7704	1.7580	2.1421	3.0742	2.8014	3.2429	2.5253	4.1683	4.7529	4.3061	4.8650
H3	1.0913	1.7704		1.7623	2.1470	2.4722	3.4981	3.9562	3.7165	4.6360	4.8742	4.7038	5.5703
H4	1.1004	1.7580	1.7623		2.1524	2.7860	3.0082	2.9680	3.2571	4.4227	4.6631	4.8712	5.1597
C5	1.4864	2.1421	2.1470	2.1524		1.0858	1.4884	2.1291	2.1216	2.5243	2.7896	2.8024	3.4668
H6	2.2229	3.0742	2.4722	2.7860	1.0858		2.2174	2.7723	3.0570	2.7169	2.5841	2.9131	3.7684
C7	2.5900	2.8014	3.4981	3.0082	1.4884	2.2174		1.1021	1.0969	1.5273	2.1711	2.1705	2.1757
H8	2.9581	3.2429	3.9562	2.9680	2.1291	2.7723	1.1021		1.7449	2.1536	2.5198	3.0688	2.4797
H9	2.7631	2.5253	3.7165	3.2571	2.1216	3.0570	1.0969	1.7449		2.1622	3.0743	2.5224	2.5026
C10	3.9076	4.1683	4.6360	4.4227	2.5243	2.7169	1.5273	2.1536	2.1622		1.0925	1.0915	1.0914
H11	4.2547	4.7529	4.8742	4.6631	2.7896	2.5841	2.1711	2.5198	3.0743	1.0925		1.7646	1.7651
H12	4.1396	4.3061	4.7038	4.8712	2.8024	2.9131	2.1705	3.0688	2.5224	1.0915	1.7646		1.7670
H13	4.7420	4.8650	5.5703	5.1597	3.4668	3.7684	2.1757	2.4797	2.5026	1.0914	1.7651	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.757	C1	C5	C7	121.070
H2	C1	H3	108.171	H2	C1	H4	106.436
H2	C1	C5	111.285	H3	C1	H4	107.034
H3	C1	C5	111.883	H4	C1	C5	111.759
C5	C7	H8	109.649	C5	C7	H9	109.368
C5	C7	C10	113.655	H6	C5	C7	118.104
C7	C10	H11	110.842	C7	C10	H12	110.852
C7	C10	H13	111.275	H8	C7	H9	105.026
H8	C7	C10	108.906	H9	C7	C10	109.880
H11	C10	H12	107.792	H11	C10	H13	107.847
H12	C10	H13	108.091

All results from a given calculation for CH₃CHCH₂CH₃ (2-Butyl radical)

using model chemistry: wB97X-D/TZVP

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	-0.358
2	H	0.121
3	H	0.128
4	H	0.121
5	C	-0.197
6	H	0.145
7	C	-0.172
8	H	0.115
9	H	0.113
10	C	-0.374
11	H	0.115
12	H	0.121
13	H	0.123

	x	y	z	Total
	0.058	-0.180	0.146	0.239
CHELPG
AIM
ESP

	x	y	z
x	8.311	-0.035	-0.001
y	-0.035	7.053	-0.015
z	-0.001	-0.015	6.347

<r²>	116.071
(<r²>)^1/2	10.774

All results from a given calculation for CH3CHCH2CH3 (2-Butyl radical)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for CH₃CHCH₂CH₃ (2-Butyl radical)