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	-195.341928
Energy at 298.15K	-195.352046
Nuclear repulsion energy	171.594359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3043	50.70
2	A	3161	3024	7.04
3	A	3154	3017	29.42
4	A	3147	3011	15.05
5	A	3140	3004	16.44
6	A	3121	2986	2.16
7	A	3104	2970	17.79
8	A	3065	2933	25.02
9	A	3060	2928	19.24
10	A	3056	2924	22.73
11	A	1750	1674	0.89
12	A	1565	1497	9.25
13	A	1559	1491	9.00
14	A	1556	1489	7.72
15	A	1549	1482	8.53
16	A	1535	1469	2.92
17	A	1467	1403	9.32
18	A	1458	1395	7.05
19	A	1446	1384	3.11
20	A	1360	1301	1.01
21	A	1335	1277	1.00
22	A	1314	1257	0.62
23	A	1194	1142	2.72
24	A	1118	1070	5.37
25	A	1099	1051	0.04
26	A	1079	1032	0.60
27	A	1035	990	1.01
28	A	1025	980	3.26
29	A	948	907	13.53
30	A	876	838	2.21
31	A	813	777	5.28
32	A	738	706	46.11
33	A	581	556	8.51
34	A	485	464	2.20
35	A	318	304	0.05
36	A	259	248	0.07
37	A	221	212	0.02
38	A	134	128	0.41
39	A	58	55	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	2.140	-0.318	-0.431
H2	2.615	0.646	-0.635
H3	2.905	-1.010	-0.069
H4	1.733	-0.703	-1.370
C5	1.009	-0.151	0.606
H6	0.546	-1.121	0.803
H7	1.442	0.201	1.551
C8	-2.023	-0.695	-0.064
H9	-2.425	-0.990	-1.040
H10	-1.380	-1.499	0.297
H11	-2.873	-0.603	0.621
C12	-0.011	0.845	0.125
H13	0.375	1.854	-0.011
C14	-1.290	0.614	-0.172
H15	-1.891	1.447	-0.530

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	C14	H15
C1		1.0945	1.0940	1.0931	1.5432	2.1700	2.1644	4.1953	4.6536	3.7831	5.1300	2.5075	2.8301	3.5635	4.4015
H2	1.0945		1.7746	1.7716	2.1808	3.0782	2.5206	4.8615	5.3147	4.6296	5.7674	2.7413	2.6206	3.9327	4.5783
H3	1.0940	1.7746		1.7783	2.1882	2.5179	2.4960	4.9380	5.4180	4.3284	5.8338	3.4619	3.8225	4.5000	5.4091
H4	1.0931	1.7716	1.7783		2.1759	2.5118	3.0718	3.9766	4.1811	3.6203	5.0197	2.7706	3.1988	3.5089	4.2973
C5	1.5432	2.1808	2.1882	2.1759		1.0929	1.0976	3.1522	3.8997	2.7605	3.9086	1.5048	2.1920	2.5450	3.5012
H6	2.1700	3.0782	2.5179	2.5118	1.0929		1.7639	2.7442	3.4985	2.0266	3.4628	2.1531	3.0895	2.7078	3.7833
H7	2.1644	2.5206	2.4960	3.0718	1.0976	1.7639		3.9265	4.8052	3.5254	4.4872	2.1353	2.5125	3.2565	4.1228
C8	4.1953	4.8615	4.9380	3.9766	3.1522	2.7442	3.9265		1.0964	1.0912	1.0964	2.5406	3.4998	1.5041	2.1960
H9	4.6536	5.3147	5.4180	4.1811	3.8997	3.4985	4.8052	1.0964		1.7718	1.7644	3.2490	4.1221	2.1490	2.5471
H10	3.7831	4.6296	4.3284	3.6203	2.7605	2.0266	3.5254	1.0912	1.7718		1.7715	2.7203	3.7974	2.1668	3.1027
H11	5.1300	5.7674	5.8338	5.0197	3.9086	3.4628	4.4872	1.0964	1.7644	1.7715		3.2460	4.1218	2.1490	2.5483
C12	2.5075	2.7413	3.4619	2.7706	1.5048	2.1531	2.1353	2.5406	3.2490	2.7203	3.2460		1.0888	1.3333	2.0803
H13	2.8301	2.6206	3.8225	3.1988	2.1920	3.0895	2.5125	3.4998	4.1221	3.7974	4.1218	1.0888		2.0821	2.3603
C14	3.5635	3.9327	4.5000	3.5089	2.5450	2.7078	3.2565	1.5041	2.1490	2.1668	2.1490	1.3333	2.0821		1.0879
H15	4.4015	4.5783	5.4091	4.2973	3.5012	3.7833	4.1228	2.1960	2.5471	3.1027	2.5483	2.0803	2.3603	1.0879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.621	C1	C5	H7	108.923
C1	C5	C12	110.699	H2	C1	H3	108.359
H2	C1	H4	108.157	H2	C1	C5	110.384
H3	C1	H4	108.789	H3	C1	C5	110.998
H4	C1	C5	110.079	C5	C12	H13	114.419
C5	C12	C14	127.360	H6	C5	H7	107.270
H6	C5	C12	110.968	H7	C5	C12	109.275
C8	C14	C12	127.023	C8	C14	H15	114.873
H9	C8	H10	108.175	H9	C8	H11	107.148
H9	C8	C14	110.481	H10	C8	H11	108.150
H10	C8	C14	112.233	H11	C8	C14	110.477
C12	C14	H15	118.104	H13	C12	C14	118.198

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

using model chemistry: B1B95/3-21G

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	-0.591
2	H	0.203
3	H	0.203
4	H	0.213
5	C	-0.495
6	H	0.216
7	H	0.221
8	C	-0.658
9	H	0.218
10	H	0.215
11	H	0.219
12	C	-0.164
13	H	0.196
14	C	-0.196
15	H	0.199

	x	y	z	Total
	-0.015	-0.202	-0.010	0.202
CHELPG
AIM
ESP

	x	y	z
x	10.084	0.373	0.731
y	0.373	6.863	-0.200
z	0.731	-0.200	5.547

<r²>	162.211
(<r²>)^1/2	12.736

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

using model chemistry: B1B95/3-21G

States and conformations

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