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	-195.221937
Energy at 298.15K	-195.232076
HF Energy	-195.221937
Nuclear repulsion energy	175.193998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	2973	68.57
2	A'	3270	2964	18.45
3	A'	3247	2943	9.08
4	A'	3235	2932	26.79
5	A'	3155	2860	6.63
6	A'	3152	2857	109.40
7	A'	3145	2850	25.74
8	A'	1884	1707	3.10
9	A'	1616	1464	5.53
10	A'	1615	1464	7.66
11	A'	1600	1450	1.51
12	A'	1550	1405	0.52
13	A'	1542	1398	1.83
14	A'	1537	1394	3.08
15	A'	1486	1347	5.10
16	A'	1329	1205	3.50
17	A'	1213	1099	8.37
18	A'	1148	1040	2.25
19	A'	1039	942	0.78
20	A'	1023	928	3.42
21	A'	810	734	1.19
22	A'	558	506	1.64
23	A'	410	372	0.43
24	A'	317	287	0.22
25	A"	3189	2890	72.49
26	A"	3188	2889	26.02
27	A"	3182	2884	6.98
28	A"	1611	1461	17.03
29	A"	1602	1452	1.15
30	A"	1591	1442	0.80
31	A"	1205	1093	0.16
32	A"	1167	1057	5.34
33	A"	1106	1002	2.96
34	A"	914	828	12.96
35	A"	500	453	3.77
36	A"	287	260	2.04
37	A"	198	180	1.18
38	A"	142	128	0.31
39	A"	125	114	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.504	0.496	0.000
H2	-1.972	-0.475	0.000
H3	-1.860	1.038	0.871
H4	-1.860	1.038	-0.871
C5	0.267	-2.089	0.000
H6	0.652	-2.610	-0.871
H7	0.652	-2.610	0.871
H8	-0.806	-2.198	0.000
C9	0.724	-0.659	0.000
H10	1.793	-0.534	0.000
C11	0.000	0.443	0.000
C12	0.665	1.793	0.000
H13	1.743	1.713	0.000
H14	0.369	2.369	0.871
H15	0.369	2.369	-0.871

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	C12	H13	H14	H15
C1		1.0773	1.0856	1.0856	3.1330	3.8794	3.8794	2.7829	2.5091	3.4535	1.5045	2.5273	3.4674	2.7885	2.7885
H2	1.0773		1.7486	1.7486	2.7601	3.4930	3.4930	2.0810	2.7018	3.7650	2.1745	3.4780	4.3111	3.7849	3.7849
H3	1.0856	1.7486		1.7415	3.8802	4.7586	4.4285	3.5128	3.2112	4.0703	2.1378	2.7756	3.7675	2.5961	3.1264
H4	1.0856	1.7486	1.7415		3.8802	4.4285	4.7586	3.5128	3.2112	4.0703	2.1378	2.7756	3.7675	3.1264	2.5961
C5	3.1330	2.7601	3.8802	3.8802		1.0852	1.0852	1.0785	1.5005	2.1785	2.5454	3.9022	4.0782	4.5435	4.5435
H6	3.8794	3.4930	4.7586	4.4285	1.0852		1.7415	1.7470	2.1373	2.5241	3.2405	4.4883	4.5427	5.2827	4.9872
H7	3.8794	3.4930	4.4285	4.7586	1.0852	1.7415		1.7470	2.1373	2.5241	3.2405	4.4883	4.5427	4.9872	5.2827
H8	2.7829	2.0810	3.5128	3.5128	1.0785	1.7470	1.7470		2.1696	3.0860	2.7609	4.2538	4.6684	4.7959	4.7959
C9	2.5091	2.7018	3.2112	3.2112	1.5005	2.1373	2.1373	2.1696		1.0764	1.3184	2.4532	2.5821	3.1714	3.1714
H10	3.4535	3.7650	4.0703	4.0703	2.1785	2.5241	2.5241	3.0860	1.0764		2.0414	2.5856	2.2472	3.3486	3.3486
C11	1.5045	2.1745	2.1378	2.1378	2.5454	3.2405	3.2405	2.7609	1.3184	2.0414		1.5056	2.1570	2.1465	2.1465
C12	2.5273	3.4780	2.7756	2.7756	3.9022	4.4883	4.4883	4.2538	2.4532	2.5856	1.5056		1.0808	1.0858	1.0858
H13	3.4674	4.3111	3.7675	3.7675	4.0782	4.5427	4.5427	4.6684	2.5821	2.2472	2.1570	1.0808		1.7545	1.7545
H14	2.7885	3.7849	2.5961	3.1264	4.5435	5.2827	4.9872	4.7959	3.1714	3.3486	2.1465	1.0858	1.7545		1.7427
H15	2.7885	3.7849	3.1264	2.5961	4.5435	4.9872	5.2827	4.7959	3.1714	3.3486	2.1465	1.0858	1.7545	1.7427

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C11	C9	125.325	C1	C11	C12	114.202
H2	C1	H3	107.884	H2	C1	H4	107.884
H2	C1	C11	113.724	H3	C1	H4	106.664
H3	C1	C11	110.202	H4	C1	C11	110.202
C5	C9	H10	114.423	C5	C9	C11	128.988
H6	C5	H7	106.712	H6	C5	H8	107.687
H6	C5	C9	110.465	H7	C5	H8	107.687
H7	C5	C9	110.465	H8	C5	C9	113.539
C9	C11	C12	120.473	H10	C9	C11	116.589
C11	C12	H13	111.975	C11	C12	H14	110.815
C11	C12	H15	110.815	H13	C12	H14	108.150
H13	C12	H15	108.150	H14	C12	H15	106.737

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

using model chemistry: HF/Def2TZVPP

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	-0.172
2	H	0.061
3	H	0.060
4	H	0.060
5	C	-0.145
6	H	0.059
7	H	0.059
8	H	0.052
9	C	-0.063
10	H	0.043
11	C	-0.047
12	C	-0.137
13	H	0.059
14	H	0.055
15	H	0.055

	x	y	z	Total
	-0.202	0.064	0.000	0.212
CHELPG
AIM
ESP

	x	y	z
x	8.863	-1.108	0.000
y	-1.108	11.057	0.000
z	0.000	0.000	6.889

<r²>	150.302
(<r²>)^1/2	12.260

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

using model chemistry: HF/Def2TZVPP

States and conformations

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