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	-33.843946
Energy at 298.15K	-33.853956
HF Energy	-33.232181
Nuclear repulsion energy	97.915028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3267	3101	21.13
2	A	3188	3027	51.16
3	A	3183	3022	27.86
4	A	3181	3020	6.20
5	A	3178	3017	44.92
6	A	3159	2999	31.31
7	A	3149	2989	11.91
8	A	3084	2928	28.27
9	A	3081	2925	41.24
10	A	3075	2919	26.98
11	A	1720	1633	9.54
12	A	1534	1456	1.31
13	A	1527	1449	8.88
14	A	1519	1443	11.77
15	A	1514	1437	12.55
16	A	1500	1424	4.54
17	A	1466	1392	1.33
18	A	1441	1368	4.25
19	A	1435	1363	3.56
20	A	1380	1310	0.84
21	A	1326	1259	1.93
22	A	1290	1225	2.19
23	A	1127	1070	1.05
24	A	1110	1054	6.24
25	A	1065	1011	0.32
26	A	1042	989	2.31
27	A	1002	951	1.59
28	A	954	906	0.46
29	A	836	794	74.79
30	A	803	762	2.33
31	A	787	748	1.46
32	A	719	683	0.24
33	A	516	490	6.60
34	A	418	397	1.33
35	A	385	365	1.00
36	A	270	256	0.14
37	A	217	206	0.76
38	A	174	165	0.28
39	A	59	56	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.940	1.372	0.038
H2	0.352	1.887	-0.743
H3	2.010	1.516	-0.187
H4	0.711	1.867	1.001
C5	-1.920	0.070	-0.396
H6	-1.924	1.173	-0.425
H7	-2.920	-0.264	-0.064
H8	-1.751	-0.303	-1.423
C9	-0.823	-0.468	0.560
H10	-0.910	-1.566	0.640
H11	-0.990	-0.047	1.571
C12	0.587	-0.110	0.103
C13	1.496	-1.081	-0.240
H14	1.234	-2.144	-0.192
H15	2.509	-0.823	-0.569

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.1055	1.1033	1.1066	3.1720	2.9083	4.1934	3.4906	2.6010	3.5237	2.8446	1.5253	2.5304	3.5363	2.7664
H2	1.1055		1.7886	1.7816	2.9294	2.4063	3.9737	3.1112	2.9365	3.9279	3.3016	2.1822	3.2202	4.1635	3.4689
H3	1.1033	1.7886		1.7950	4.1930	3.9568	5.2431	4.3576	3.5385	4.3256	3.8131	2.1807	2.6480	3.7421	2.4227
H4	1.1066	1.7816	1.7950		3.4791	3.0761	4.3428	4.0804	2.8282	3.8134	2.6238	2.1749	3.2931	4.2172	3.5967
C5	3.1720	2.9294	4.1930	3.4791		1.1040	1.1054	1.1051	1.5511	2.1839	2.1791	2.5623	3.6072	3.8585	4.5213
H6	2.9083	2.4063	3.9568	3.0761	1.1040		1.7854	1.7900	2.2084	3.1094	2.5197	2.8695	4.1001	4.5864	4.8646
H7	4.1934	3.9737	5.2431	4.3428	1.1054	1.7854		1.7925	2.1971	2.4961	2.5385	3.5141	4.4936	4.5609	5.4809
H8	3.4906	3.1112	4.3576	4.0804	1.1051	1.7900	1.7925		2.1959	2.5614	3.1001	2.7994	3.5424	3.7176	4.3766
C9	2.6010	2.9365	3.5385	2.8282	1.5511	2.2084	2.1971	2.1959		1.1046	1.1079	1.5245	2.5281	2.7578	3.5361
H10	3.5237	3.9279	4.3256	3.8134	2.1839	3.1094	2.4961	2.5614	1.1046		1.7833	2.1558	2.6068	2.3707	3.7015
H11	2.8446	3.3016	3.8131	2.6238	2.1791	2.5197	2.5385	3.1001	1.1079	1.7833		2.1556	3.2448	3.5286	4.1748
C12	1.5253	2.1822	2.1807	2.1749	2.5623	2.8695	3.5141	2.7994	1.5245	2.1558	2.1556		1.3731	2.1547	2.1576
C13	2.5304	3.2202	2.6480	3.2931	3.6072	4.1001	4.4936	3.5424	2.5281	2.6068	3.2448	1.3731		1.0964	1.0962
H14	3.5363	4.1635	3.7421	4.2172	3.8585	4.5864	4.5609	3.7176	2.7578	2.3707	3.5286	2.1547	1.0964		1.8744
H15	2.7664	3.4689	2.4227	3.5967	4.5213	4.8646	5.4809	4.3766	3.5361	3.7015	4.1748	2.1576	1.0962	1.8744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	117.043	C1	C12	C13	121.547
H2	C1	H3	108.146	H2	C1	H4	107.298
H2	C1	C12	111.087	H3	C1	H4	108.634
H3	C1	C12	111.103	H4	C1	C12	110.446
C5	C9	H10	109.488	C5	C9	H11	108.931
C5	C9	C12	112.836	H6	C5	H7	107.820
H6	C5	H8	108.246	H6	C5	C9	111.447
H7	C5	H8	108.361	H7	C5	C9	110.470
H8	C5	C9	110.393	C9	C12	C13	121.409
H10	C9	H11	107.411	H10	C9	C12	109.117
H11	C9	C12	108.911	C12	C13	H14	121.100
C12	C13	H15	121.405	H14	C13	H15	117.494

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

using model chemistry: MP2/CEP-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: MP2/CEP-31G*

States and conformations

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