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	-196.429704
Energy at 298.15K	-196.439680
Nuclear repulsion energy	173.776651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3125	26.05
2	A	3063	3047	13.73
3	A	3037	3021	28.17
4	A	3033	3017	42.79
5	A	3027	3011	43.30
6	A	2991	2975	23.16
7	A	2987	2971	19.19
8	A	2964	2948	36.58
9	A	2947	2931	36.20
10	A	2931	2915	33.63
11	A	1647	1638	20.77
12	A	1476	1468	3.62
13	A	1469	1462	6.00
14	A	1464	1456	12.76
15	A	1454	1446	10.85
16	A	1443	1435	2.81
17	A	1412	1405	0.25
18	A	1377	1370	3.62
19	A	1372	1365	2.54
20	A	1308	1301	3.66
21	A	1269	1262	1.57
22	A	1233	1226	2.39
23	A	1086	1080	1.08
24	A	1062	1056	4.45
25	A	1020	1015	0.64
26	A	982	977	0.12
27	A	975	970	1.10
28	A	908	904	1.85
29	A	880	876	48.66
30	A	780	776	1.63
31	A	747	744	0.91
32	A	699	695	0.16
33	A	520	518	8.63
34	A	422	419	1.70
35	A	389	387	0.78
36	A	254	252	0.39
37	A	220	219	0.56
38	A	179	178	0.39
39	A	72	72	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.017	1.339	0.019
H2	0.388	1.909	-0.687
H3	2.064	1.439	-0.305
H4	0.913	1.832	1.003
C5	-1.940	0.084	-0.398
H6	-1.907	1.175	-0.553
H7	-2.937	-0.164	0.001
H8	-1.837	-0.400	-1.383
C9	-0.830	-0.398	0.575
H10	-0.948	-1.481	0.747
H11	-0.983	0.096	1.555
C12	0.592	-0.120	0.097
C13	1.436	-1.123	-0.232
H14	1.132	-2.172	-0.167
H15	2.456	-0.928	-0.575

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.1043	1.1007	1.1058	3.2389	2.9838	4.2300	3.6241	2.5954	3.5133	2.8117	1.5208	2.5095	3.5174	2.7499
H2	1.1043		1.7823	1.7709	2.9719	2.4131	3.9782	3.2814	2.8981	3.9161	3.1930	2.1845	3.2401	4.1810	3.5130
H3	1.1007	1.7823		1.7866	4.2281	3.9875	5.2609	4.4456	3.5392	4.3255	3.8147	2.1813	2.6391	3.7322	2.4147
H4	1.1058	1.7709	1.7866		3.6268	3.2862	4.4504	4.2702	2.8621	3.8087	2.6295	2.1756	3.2454	4.1774	3.5345
C5	3.2389	2.9719	4.2281	3.6268		1.1021	1.1026	1.1025	1.5534	2.1786	2.1750	2.5881	3.5888	3.8185	4.5146
H6	2.9838	2.4131	3.9875	3.2862	1.1021		1.7777	1.7822	2.2151	3.1087	2.5418	2.8885	4.0689	4.5372	4.8436
H7	4.2300	3.9782	5.2609	4.4504	1.1026	1.7777		1.7842	2.1968	2.4999	2.5100	3.5311	4.4830	4.5410	5.4777
H8	3.6241	3.2814	4.4456	4.2702	1.1025	1.7822	1.7842		2.2024	2.5487	3.0996	2.8583	3.5435	3.6651	4.4003
C9	2.5954	2.8981	3.5392	2.8621	1.5534	2.2151	2.1968	2.2024		1.1032	1.1075	1.5261	2.5120	2.7472	3.5217
H10	3.5133	3.9161	4.3255	3.8087	2.1786	3.1087	2.4999	2.5487	1.1032		1.7723	2.1562	2.6017	2.3745	3.6935
H11	2.8117	3.1930	3.8147	2.6295	2.1750	2.5418	2.5100	3.0996	1.1075	1.7723		2.1575	3.2449	3.5469	4.1730
C12	1.5208	2.1845	2.1813	2.1756	2.5881	2.8885	3.5311	2.8583	1.5261	2.1562	2.1575		1.3514	2.1385	2.1399
C13	2.5095	3.2401	2.6391	3.2454	3.5888	4.0689	4.4830	3.5435	2.5120	2.6017	3.2449	1.3514		1.0941	1.0940
H14	3.5174	4.1810	3.7322	4.1774	3.8185	4.5372	4.5410	3.6651	2.7472	2.3745	3.5469	2.1385	1.0941		1.8621
H15	2.7499	3.5130	2.4147	3.5345	4.5146	4.8436	5.4777	4.4003	3.5217	3.6935	4.1730	2.1399	1.0940	1.8621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	116.823	C1	C12	C13	121.674
H2	C1	H3	107.855	H2	C1	H4	106.501
H2	C1	C12	111.655	H3	C1	H4	108.133
H3	C1	C12	111.620	H4	C1	C12	110.858
C5	C9	H10	109.007	C5	C9	H11	108.489
C5	C9	C12	114.375	H6	C5	H7	107.476
H6	C5	H8	107.883	H6	C5	C9	111.941
H7	C5	H8	108.019	H7	C5	C9	110.460
H8	C5	C9	110.902	C9	C12	C13	121.502
H10	C9	H11	106.580	H10	C9	C12	109.128
H11	C9	C12	108.976	C12	C13	H14	121.608
C12	C13	H15	121.752	H14	C13	H15	116.639

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

using model chemistry: BLYP/6-31+G**

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	-0.674
2	H	0.151
3	H	0.144
4	H	0.153
5	C	-0.551
6	H	0.143
7	H	0.143
8	H	0.153
9	C	-0.138
10	H	0.131
11	H	0.138
12	C	0.390
13	C	-0.417
14	H	0.116
15	H	0.117

	x	y	z	Total
	-0.402	0.415	0.140	0.595
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	147.208
(<r²>)^1/2	12.133

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

using model chemistry: BLYP/6-31+G**

States and conformations

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