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	-33.170133
Energy at 298.15K	-33.180205
Nuclear repulsion energy	97.766919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	2994	97.91
2	A	3270	2984	23.24
3	A	3249	2965	19.50
4	A	3240	2956	35.58
5	A	3141	2866	13.85
6	A	3136	2862	130.71
7	A	3128	2855	44.15
8	A	1862	1699	3.18
9	A	1639	1496	13.25
10	A	1638	1494	4.39
11	A	1626	1484	2.95
12	A	1570	1433	1.94
13	A	1560	1424	3.58
14	A	1556	1420	7.25
15	A	1502	1370	2.95
16	A	1342	1225	3.16
17	A	1226	1119	6.97
18	A	1161	1060	3.17
19	A	1055	963	1.50
20	A	1036	945	2.75
21	A	808	737	1.73
22	A	559	510	1.55
23	A	407	372	0.26
24	A	312	285	0.12
25	A	3200	2920	154.73
26	A	3200	2920	1.26
27	A	3193	2913	5.30
28	A	1635	1492	25.46
29	A	1628	1486	0.58
30	A	1616	1475	1.32
31	A	1221	1114	0.03
32	A	1181	1078	5.30
33	A	1120	1022	3.86
34	A	924	843	19.34
35	A	492	449	5.26
36	A	279	255	2.96
37	A	188	172	1.44
38	A	119	109	0.29
39	A	103	94	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	-1.521	0.461	0.000
H2	-1.957	-0.530	0.000
H3	-1.895	0.990	0.875
H4	-1.895	0.990	-0.875
C5	0.336	-2.108	0.000
H6	0.730	-2.621	-0.875
H7	0.730	-2.621	0.875
H8	-0.739	-2.233	0.000
C9	0.768	-0.653	0.000
H10	1.839	-0.510	0.000
C11	0.000	0.449	0.000
C12	0.628	1.837	0.000
H13	1.712	1.787	0.000
H14	0.315	2.403	0.876
H15	0.315	2.403	-0.876

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	C12	H13	H14	H15
C1		1.0819	1.0890	1.0890	3.1698	3.9159	3.9159	2.8049	2.5462	3.4980	1.5215	2.5523	3.4948	2.8130	2.8130
H2	1.0819		1.7549	1.7549	2.7836	3.5157	3.5157	2.0935	2.7276	3.7961	2.1882	3.5046	4.3390	3.8119	3.8119
H3	1.0890	1.7549		1.7508	3.9166	4.7955	4.4644	3.5339	3.2493	4.1182	2.1562	2.8017	3.7962	2.6232	3.1541
H4	1.0890	1.7549	1.7508		3.9166	4.4644	4.7955	3.5339	3.2493	4.1182	2.1562	2.8017	3.7962	3.1541	2.6232
C5	3.1698	2.7836	3.9166	3.9166		1.0886	1.0886	1.0831	1.5169	2.1934	2.5792	3.9551	4.1303	4.5951	4.5951
H6	3.9159	3.5157	4.7955	4.4644	1.0886		1.7508	1.7540	2.1542	2.5405	3.2755	4.5443	4.6003	5.3371	5.0416
H7	3.9159	3.5157	4.4644	4.7955	1.0886	1.7508		1.7540	2.1542	2.5405	3.2755	4.5443	4.6003	5.0416	5.3371
H8	2.8049	2.0935	3.5339	3.5339	1.0831	1.7540	1.7540		2.1835	3.1013	2.7826	4.2934	4.7084	4.8346	4.8346
C9	2.5462	2.7276	3.2493	3.2493	1.5169	2.1542	2.1542	2.1835		1.0807	1.3440	2.4940	2.6165	3.2117	3.2117
H10	3.4980	3.7961	4.1182	4.1182	2.1934	2.5405	2.5405	3.1013	1.0807		2.0745	2.6408	2.3005	3.4025	3.4025
C11	1.5215	2.1882	2.1562	2.1562	2.5792	3.2755	3.2755	2.7826	1.3440	2.0745		1.5228	2.1724	2.1641	2.1641
C12	2.5523	3.5046	2.8017	2.8017	3.9551	4.5443	4.5443	4.2934	2.4940	2.6408	1.5228		1.0849	1.0892	1.0892
H13	3.4948	4.3390	3.7962	3.7962	4.1303	4.6003	4.6003	4.7084	2.6165	2.3005	2.1724	1.0849		1.7602	1.7602
H14	2.8130	3.8119	2.6232	3.1541	4.5951	5.3371	5.0416	4.8346	3.2117	3.4025	2.1641	1.0892	1.7602		1.7519
H15	2.8130	3.8119	3.1541	2.6232	4.5951	5.0416	5.3371	4.8346	3.2117	3.4025	2.1641	1.0892	1.7602	1.7519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C11	C9	125.273	C1	C11	C12	113.944
H2	C1	H3	107.873	H2	C1	H4	107.873
H2	C1	C11	113.307	H3	C1	H4	107.002
H3	C1	C11	110.274	H4	C1	C11	110.274
C5	C9	H10	114.156	C5	C9	C11	128.615
H6	C5	H7	107.052	H6	C5	H8	107.732
H6	C5	C9	110.453	H7	C5	H8	107.732
H7	C5	C9	110.453	H8	C5	C9	113.179
C9	C11	C12	120.783	H10	C9	C11	117.229
C11	C12	H13	111.734	C11	C12	H14	110.802
C11	C12	H15	110.802	H13	C12	H14	108.127
H13	C12	H15	108.127	H14	C12	H15	107.076

All results from a given calculation for C₅H₁₀ (2-Butene, 2-methyl-)

using model chemistry: HF/CEP-121G

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	-0.568
2	H	0.156
3	H	0.151
4	H	0.151
5	C	-0.544
6	H	0.150
7	H	0.150
8	H	0.151
9	C	-0.243
10	H	0.156
11	C	0.426
12	C	-0.590
13	H	0.163
14	H	0.146
15	H	0.146

	x	y	z	Total
	-0.224	0.097	0.000	0.244
CHELPG
AIM
ESP

	x	y	z
x	10.811	-1.225	0.001
y	-1.225	8.124	0.001
z	0.001	0.001	6.231

<r²>	128.905
(<r²>)^1/2	11.354

All results from a given calculation for C5H10 (2-Butene, 2-methyl-)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₅H₁₀ (2-Butene, 2-methyl-)