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	-196.508849
Energy at 298.15K	-196.518908
Nuclear repulsion energy	169.267139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3048	47.16
2	A'	3134	3013	33.04
3	A'	3129	3007	53.72
4	A'	3124	3003	21.91
5	A'	3040	2922	27.23
6	A'	3022	2905	46.03
7	A'	3014	2897	47.58
8	A'	1737	1670	0.05
9	A'	1532	1473	9.36
10	A'	1519	1460	18.05
11	A'	1509	1450	4.75
12	A'	1441	1385	12.39
13	A'	1437	1382	8.19
14	A'	1392	1338	4.23
15	A'	1343	1291	0.58
16	A'	1330	1278	1.00
17	A'	1159	1114	2.72
18	A'	1108	1065	4.68
19	A'	1054	1014	2.75
20	A'	965	928	13.71
21	A'	862	828	0.01
22	A'	583	561	1.31
23	A'	365	351	0.28
24	A'	205	197	0.47
25	A"	3129	3008	59.23
26	A"	3090	2970	38.05
27	A"	3046	2928	27.98
28	A"	1525	1466	10.74
29	A"	1507	1448	13.03
30	A"	1292	1241	0.04
31	A"	1119	1076	2.28
32	A"	1084	1042	0.01
33	A"	1017	978	55.99
34	A"	846	813	6.52
35	A"	727	699	1.49
36	A"	291	280	3.75
37	A"	213	205	1.21
38	A"	196	188	2.82
39	A"	118	114	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-0.735	-1.239	0.000
C2	-0.989	-0.178	0.000
H3	-0.278	1.800	0.000
C4	0.000	0.741	0.000
H5	-2.967	-0.279	0.883
H6	-2.967	-0.279	-0.883
H7	-2.641	1.229	0.000
C8	-2.468	0.145	0.000
H9	1.939	0.971	-0.876
H10	1.939	0.971	0.876
C11	1.494	0.472	0.000
H12	3.000	-1.109	0.000
H13	1.523	-1.533	0.888
H14	1.523	-1.533	-0.888
C15	1.907	-1.014	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0909	3.0728	2.1123	2.5861	2.5861	3.1180	2.2182	3.5780	3.5780	2.8097	3.7372	2.4435	2.4435	2.6511
C2	1.0909		2.1019	1.3508	2.1688	2.1688	2.1693	1.5135	3.2657	3.2657	2.5673	4.0969	2.9890	2.9890	3.0143
H3	3.0728	2.1019		1.0942	3.5120	3.5120	2.4305	2.7445	2.5239	2.5239	2.2148	4.3830	3.8905	3.8905	3.5621
C4	2.1123	1.3508	1.0942		3.2600	3.2600	2.6851	2.5388	2.1403	2.1403	1.5185	3.5252	2.8773	2.8773	2.5916
H5	2.5861	2.1688	3.5120	3.2600		1.7669	1.7778	1.1001	5.3605	5.0633	4.6100	6.0897	4.6621	4.9872	5.0079
H6	2.5861	2.1688	3.5120	3.2600	1.7669		1.7778	1.1001	5.0633	5.3605	4.6100	6.0897	4.9872	4.6621	5.0079
H7	3.1180	2.1693	2.4305	2.6851	1.7778	1.7778		1.0971	4.6698	4.6698	4.2036	6.1062	5.0742	5.0742	5.0702
C8	2.2182	1.5135	2.7445	2.5388	1.1001	1.1001	1.0971		4.5685	4.5685	3.9756	5.6102	4.4192	4.4192	4.5256
H9	3.5780	3.2657	2.5239	2.1403	5.3605	5.0633	4.6698	4.5685		1.7530	1.1026	2.4948	3.0913	2.5384	2.1701
H10	3.5780	3.2657	2.5239	2.1403	5.0633	5.3605	4.6698	4.5685	1.7530		1.1026	2.4948	2.5384	3.0913	2.1701
C11	2.8097	2.5673	2.2148	1.5185	4.6100	4.6100	4.2036	3.9756	1.1026	1.1026		2.1834	2.1923	2.1923	1.5414
H12	3.7372	4.0969	4.3830	3.5252	6.0897	6.0897	6.1062	5.6102	2.4948	2.4948	2.1834		1.7749	1.7749	1.0976
H13	2.4435	2.9890	3.8905	2.8773	4.6621	4.9872	5.0742	4.4192	3.0913	2.5384	2.1923	1.7749		1.7756	1.0978
H14	2.4435	2.9890	3.8905	2.8773	4.9872	4.6621	5.0742	4.4192	2.5384	3.0913	2.1923	1.7749	1.7756		1.0978
C15	2.6511	3.0143	3.5621	2.5916	5.0079	5.0079	5.0702	4.5256	2.1701	2.1701	1.5414	1.0976	1.0978	1.0978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.407	H1	C2	C8	115.844
C2	C4	H3	118.188	C2	C4	C11	126.855
C2	C8	H5	111.176	C2	C8	H6	111.176
C2	C8	H7	111.399	H3	C4	C11	114.957
C4	C2	C8	124.749	C4	C11	H9	108.442
C4	C11	H10	108.442	C4	C11	C15	115.759
H5	C8	H6	106.855	H5	C8	H7	108.021
H6	C8	H7	108.021	H9	C11	H10	105.297
H9	C11	C15	109.194	H10	C11	C15	109.194
C11	C15	H12	110.531	C11	C15	H13	111.223
C11	C15	H14	111.223	H12	C15	H13	107.891
H12	C15	H14	107.891	H13	C15	H14	107.942

All results from a given calculation for C₅H₁₀ (2-Pentene, (E)-)

using model chemistry: B3LYP/LANL2DZ

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	H	0.216
2	C	-0.143
3	H	0.195
4	C	-0.170
5	H	0.204
6	H	0.204
7	H	0.205
8	C	-0.691
9	H	0.188
10	H	0.188
11	C	-0.346
12	H	0.197
13	H	0.199
14	H	0.199
15	C	-0.646

	x	y	z	Total
	0.100	0.024	0.000	0.103
CHELPG
AIM
ESP

	x	y	z
x	10.132	0.772	0.000
y	0.772	7.674	0.000
z	0.000	0.000	5.767

<r²>	174.239
(<r²>)^1/2	13.200

All results from a given calculation for C5H10 (2-Pentene, (E)-)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₅H₁₀ (2-Pentene, (E)-)