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	-195.731204
Energy at 298.15K	-195.741511
HF Energy	-195.143499
Nuclear repulsion energy	176.289986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3348	3093	19.79
2	A	3269	3020	9.04
3	A	3247	3000	25.66
4	A	3243	2995	32.45
5	A	3237	2990	39.44
6	A	3213	2968	26.56
7	A	3198	2954	13.14
8	A	3162	2921	25.05
9	A	3151	2911	22.73
10	A	3143	2903	27.18
11	A	1834	1694	11.46
12	A	1604	1482	2.52
13	A	1598	1476	6.35
14	A	1592	1471	9.83
15	A	1585	1464	7.45
16	A	1573	1453	4.43
17	A	1540	1422	1.15
18	A	1512	1396	3.64
19	A	1506	1391	3.72
20	A	1449	1338	1.55
21	A	1388	1282	1.53
22	A	1349	1246	1.35
23	A	1186	1095	0.33
24	A	1163	1074	5.25
25	A	1116	1031	0.77
26	A	1084	1001	1.09
27	A	1058	978	0.69
28	A	997	921	0.71
29	A	980	905	46.87
30	A	841	777	1.38
31	A	816	754	1.07
32	A	761	703	0.13
33	A	561	518	5.58
34	A	452	417	1.59
35	A	414	383	0.62
36	A	277	256	0.17
37	A	233	215	0.34
38	A	183	169	0.21
39	A	64	59	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.978	1.330	0.028
H2	0.381	1.872	-0.706
H3	2.026	1.443	-0.243
H4	0.820	1.819	0.991
C5	-1.901	0.085	-0.393
H6	-1.883	1.169	-0.487
H7	-2.890	-0.198	-0.036
H8	-1.765	-0.341	-1.386
C9	-0.819	-0.419	0.563
H10	-0.929	-1.496	0.695
H11	-0.972	0.034	1.546
C12	0.584	-0.120	0.097
C13	1.429	-1.090	-0.233
H14	1.147	-2.133	-0.180
H15	2.435	-0.882	-0.568

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.0904	1.0878	1.0915	3.1653	2.9120	4.1603	3.5100	2.5648	3.4742	2.7912	1.5049	2.4761	3.4733	2.7149
H2	1.0904		1.7616	1.7540	2.9155	2.3810	3.9292	3.1570	2.8812	3.8758	3.2068	2.1576	3.1773	4.1106	3.4379
H3	1.0878	1.7616		1.7660	4.1576	3.9261	5.1870	4.3426	3.4942	4.2715	3.7651	2.1534	2.6025	3.6823	2.3824
H4	1.0915	1.7540	1.7660		3.5113	3.1489	4.3468	4.1235	2.8077	3.7600	2.5905	2.1488	3.2149	4.1348	3.5121
C5	3.1653	2.9155	4.1576	3.5113		1.0887	1.0894	1.0894	1.5293	2.1512	2.1504	2.5413	3.5346	3.7749	4.4461
H6	2.9120	2.3810	3.9261	3.1489	1.0887		1.7573	1.7621	2.1817	3.0679	2.5005	2.8448	4.0174	4.4918	4.7814
H7	4.1603	3.9292	5.1870	4.3468	1.0894	1.7573		1.7637	2.1678	2.4631	2.4970	3.4782	4.4149	4.4790	5.3958
H8	3.5100	3.1570	4.3426	4.1235	1.0894	1.7621	1.7637		2.1678	2.5225	3.0603	2.7869	3.4769	3.6247	4.3129
C9	2.5648	2.8812	3.4942	2.8077	1.5293	2.1817	2.1678	2.1678		1.0900	1.0934	1.5083	2.4769	2.7109	3.4758
H10	3.4742	3.8758	4.2715	3.7600	2.1512	3.0679	2.4631	2.5225	1.0900		1.7506	2.1306	2.5661	2.3408	3.6456
H11	2.7912	3.2068	3.7651	2.5905	2.1504	2.5005	2.4970	3.0603	1.0934	1.7506		2.1321	3.1928	3.4873	4.1132
C12	1.5049	2.1576	2.1534	2.1488	2.5413	2.8448	3.4782	2.7869	1.5083	2.1306	2.1321		1.3279	2.1077	2.1091
C13	2.4761	3.1773	2.6025	3.2149	3.5346	4.0174	4.4149	3.4769	2.4769	2.5661	3.1928	1.3279		1.0811	1.0811
H14	3.4733	4.1106	3.6823	4.1348	3.7749	4.4918	4.4790	3.6247	2.7109	2.3408	3.4873	2.1077	1.0811		1.8374
H15	2.7149	3.4379	2.3824	3.5121	4.4461	4.7814	5.3958	4.3129	3.4758	3.6456	4.1132	2.1091	1.0811	1.8374

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	116.683	C1	C12	C13	121.751
H2	C1	H3	107.943	H2	C1	H4	107.003
H2	C1	C12	111.479	H3	C1	H4	108.252
H3	C1	C12	111.293	H4	C1	C12	110.699
C5	C9	H10	109.278	C5	C9	H11	109.016
C5	C9	C12	113.567	H6	C5	H7	107.568
H6	C5	H8	108.000	H6	C5	C9	111.778
H7	C5	H8	108.100	H7	C5	C9	110.629
H8	C5	C9	110.623	C9	C12	C13	121.565
H10	C9	H11	106.609	H10	C9	C12	109.110
H11	C9	C12	109.027	C12	C13	H14	121.739
C12	C13	H15	121.880	H14	C13	H15	116.382

All results from a given calculation for C₅H₁₀ (1-Butene, 2-methyl-)

using model chemistry: CID/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

All results from a given calculation for C5H10 (1-Butene, 2-methyl-)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀ (1-Butene, 2-methyl-)