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	-196.280869
Energy at 298.15K	-196.291051
HF Energy	-196.280869
Nuclear repulsion energy	169.991663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3263	3101	18.43
2	A	3180	3022	4.89
3	A	3163	3006	29.53
4	A	3150	2993	32.77
5	A	3144	2988	48.51
6	A	3111	2956	19.07
7	A	3090	2936	6.49
8	A	3066	2914	37.12
9	A	3063	2911	24.12
10	A	3040	2889	19.34
11	A	1754	1667	10.25
12	A	1534	1458	6.10
13	A	1526	1450	7.73
14	A	1519	1443	0.79
15	A	1506	1431	2.96
16	A	1473	1399	1.20
17	A	1436	1365	2.85
18	A	1403	1334	0.78
19	A	1346	1279	0.57
20	A	1335	1269	0.13
21	A	1306	1241	2.96
22	A	1282	1218	0.20
23	A	1212	1152	0.53
24	A	1132	1076	1.43
25	A	1083	1029	1.54
26	A	1050	998	8.31
27	A	1037	985	7.97
28	A	972	923	0.97
29	A	943	897	41.30
30	A	904	859	6.82
31	A	882	838	1.13
32	A	754	717	3.22
33	A	650	617	8.94
34	A	436	414	1.25
35	A	386	367	0.14
36	A	254	241	0.02
37	A	231	219	0.10
38	A	106	100	0.03
39	A	97	92	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	2.472	-0.220	-0.302
C2	1.410	0.343	0.269
C3	0.072	-0.308	0.436
C4	-1.051	0.446	-0.284
C5	-2.417	-0.197	-0.080
H6	3.417	0.308	-0.402
H7	2.438	-1.236	-0.691
H8	1.490	1.366	0.644
H9	0.116	-1.342	0.069
H10	-0.176	-0.365	1.507
H11	-1.075	1.485	0.071
H12	-0.816	0.495	-1.356
H13	-3.203	0.356	-0.605
H14	-2.428	-1.228	-0.453
H15	-2.684	-0.228	0.984

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3311	2.5132	3.5855	4.8945	1.0869	1.0885	2.0913	2.6369	3.2108	3.9532	3.5263	5.7125	5.0054	5.3142
C2	1.3311		1.4980	2.5246	3.8810	2.1168	2.1147	1.0919	2.1349	2.1329	2.7419	2.7606	4.6953	4.2100	4.1951
C3	2.5132	1.4980		1.5318	2.5437	3.5037	2.7801	2.2042	1.0981	1.1009	2.1593	2.1542	3.4994	2.8079	2.8105
C4	3.5855	2.5246	1.5318		1.5241	4.4717	3.8938	2.8574	2.1642	2.1518	1.0987	1.0975	2.1778	2.1744	2.1750
C5	4.8945	3.8810	2.5437	1.5241		5.8651	5.0020	4.2702	2.7834	2.7504	2.1577	2.1609	1.0954	1.0964	1.0966
H6	1.0869	2.1168	3.5037	4.4717	5.8651		1.8509	2.4345	3.7213	4.1245	4.6678	4.3436	6.6235	6.0440	6.2796
H7	1.0885	2.1147	2.7801	3.8938	5.0020	1.8509		3.0738	2.4459	3.5246	4.5079	3.7446	5.8615	4.8715	5.4817
H8	2.0913	1.0919	2.2042	2.8574	4.2702	2.4345	3.0738		3.0911	2.5530	2.6309	3.1744	4.9604	4.8256	4.4813
H9	2.6369	2.1349	1.0981	2.1642	2.7834	3.7213	2.4459	3.0911		1.7626	3.0680	2.5047	3.7884	2.5993	3.1485
H10	3.2108	2.1329	1.1009	2.1518	2.7504	4.1245	3.5246	2.5530	1.7626		2.5081	3.0563	3.7601	3.1077	2.5651
H11	3.9532	2.7419	2.1593	1.0987	2.1577	4.6678	4.5079	2.6309	3.0680	2.5081		1.7562	2.5022	3.0771	2.5218
H12	3.5263	2.7606	2.1542	1.0975	2.1609	4.3436	3.7446	3.1744	2.5047	3.0563	1.7562		2.5058	2.5256	3.0794
H13	5.7125	4.6953	3.4994	2.1778	1.0954	6.6235	5.8615	4.9604	3.7884	3.7601	2.5022	2.5058		1.7699	1.7704
H14	5.0054	4.2100	2.8079	2.1744	1.0964	6.0440	4.8715	4.8256	2.5993	3.1077	3.0771	2.5256	1.7699		1.7690
H15	5.3142	4.1951	2.8105	2.1750	1.0966	6.2796	5.4817	4.4813	3.1485	2.5651	2.5218	3.0794	1.7704	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.226	C1	C2	H8	118.996
C2	C1	H6	121.871	C2	C1	H7	121.521
C2	C3	C4	112.863	C2	C3	H9	109.682
C2	C3	H10	109.358	C3	C2	H8	115.772
C3	C4	C5	112.689	C3	C4	H11	109.238
C3	C4	H12	108.904	C4	C3	H9	109.655
C4	C3	H10	108.528	C4	C5	H13	111.433
C4	C5	H14	111.098	C4	C5	H15	111.135
C5	C4	H11	109.644	C5	C4	H12	109.963
H6	C1	H7	116.608	H9	C3	H10	106.551
H11	C4	H12	106.190	H13	C5	H14	107.709
H13	C5	H15	107.742	H14	C5	H15	107.542

All results from a given calculation for CH₂CHCH₂CH₂CH₃ (1-pentene)

using model chemistry: PBE1PBE/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

Number	Element	Mulliken
1	C	-0.396
2	C	-0.078
3	C	-0.364
4	C	-0.319
5	C	-0.521
6	H	0.166
7	H	0.162
8	H	0.158
9	H	0.168
10	H	0.172
11	H	0.164
12	H	0.174
13	H	0.174
14	H	0.171
15	H	0.170

	x	y	z	Total
	-0.347	0.082	0.061	0.362
CHELPG
AIM
ESP

	x	y	z
x	10.270	-0.341	-0.948
y	-0.341	7.169	0.625
z	-0.948	0.625	6.219

<r²>	177.867
(<r²>)^1/2	13.337

All results from a given calculation for CH2CHCH2CH2CH3 (1-pentene)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for CH₂CHCH₂CH₂CH₃ (1-pentene)