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	-234.510642
Energy at 298.15K	-234.521529
Nuclear repulsion energy	232.681093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3119	3102	31.30
2	A	3092	3075	9.94
3	A	3020	3003	61.76
4	A	3016	2999	16.94
5	A	3014	2997	29.33
6	A	2973	2957	49.17
7	A	2958	2942	26.83
8	A	2952	2936	23.68
9	A	2922	2906	45.15
10	A	2887	2871	35.42
11	A	1622	1613	1.53
12	A	1465	1457	2.43
13	A	1462	1454	2.47
14	A	1459	1451	0.61
15	A	1445	1437	0.23
16	A	1375	1367	0.73
17	A	1341	1333	1.91
18	A	1301	1293	4.11
19	A	1285	1278	2.33
20	A	1272	1265	2.26
21	A	1264	1257	0.54
22	A	1191	1185	0.75
23	A	1161	1154	0.58
24	A	1111	1105	0.57
25	A	1085	1079	2.95
26	A	1073	1067	4.74
27	A	1035	1029	0.78
28	A	966	961	0.87
29	A	945	940	0.83
30	A	933	928	1.06
31	A	916	911	0.61
32	A	877	872	2.61
33	A	825	820	1.28
34	A	796	791	1.22
35	A	738	734	1.31
36	A	725	721	20.28
37	A	574	571	3.57
38	A	481	478	1.44
39	A	331	329	0.03
40	A	276	275	0.10
41	A	231	229	0.02
42	A	103	103	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	-0.302	2.228	0.128
C2	0.101	1.213	0.105
H3	2.173	1.599	-0.388
C4	1.375	0.889	-0.162
H5	2.197	-0.844	0.859
H6	2.204	-1.013	-0.897
C7	1.618	-0.608	-0.055
H8	0.086	-2.057	0.683
H9	-0.128	-1.537	-0.997
C10	0.171	-1.193	0.007
H11	-0.932	-0.036	1.524
C12	-0.759	-0.003	0.429
H13	-2.753	0.848	0.057
H14	-2.702	-0.929	-0.011
H15	-2.034	0.034	-1.355
C16	-2.141	-0.013	-0.259

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16
H1		1.0922	2.6054	2.1656	4.0266	4.2232	3.4297	4.3375	3.9337	3.4554	2.7329	2.2975	2.8138	3.9681	3.1648	2.9247
C2	1.0922		2.1649	1.3419	3.0317	3.2224	2.3757	3.3201	2.9719	2.4088	2.1537	1.5243	2.8777	3.5295	2.8430	2.5811
H3	2.6054	2.1649		1.0916	2.7429	2.6612	2.3000	4.3435	3.9371	3.4584	3.9961	3.4398	5.0031	5.5045	4.5922	4.6075
C4	2.1656	1.3419	1.0916		2.1725	2.2013	1.5205	3.3246	2.9740	2.4114	3.0033	2.3876	4.1346	4.4669	3.7125	3.6318
H5	4.0266	3.0317	2.7429	2.1725		1.7644	1.1070	2.4406	3.0544	2.2255	3.2988	3.1025	5.2922	4.9761	4.8553	4.5561
H6	4.2232	3.2224	2.6612	2.2013	1.7644		1.1033	2.8415	2.3922	2.2329	4.0808	3.3997	5.3805	4.9863	4.3898	4.5047
C7	3.4297	2.3757	2.3000	1.5205	1.1070	1.1033		2.2338	2.1908	1.5624	3.0533	2.4999	4.6088	4.3322	3.9298	3.8117
H8	4.3375	3.3201	4.3435	3.3246	2.4406	2.8415	2.2338		1.7718	1.1000	2.4140	2.2344	4.1096	3.0863	3.6080	3.1661
H9	3.9337	2.9719	3.9371	2.9740	3.0544	2.3922	2.1908	1.7718		1.1029	3.0432	2.1879	3.7008	2.8231	2.4963	2.6315
C10	3.4554	2.4088	3.4584	2.4114	2.2255	2.2329	1.5624	1.1000	1.1029		2.2038	1.5674	3.5660	2.8847	2.8673	2.6093
H11	2.7329	2.1537	3.9961	3.0033	3.2988	4.0808	3.0533	2.4140	3.0432	2.2038		1.1090	2.5004	2.5081	3.0841	2.1549
C12	2.2975	1.5243	3.4398	2.3876	3.1025	3.3997	2.4999	2.2344	2.1879	1.5674	1.1090		2.2004	2.1970	2.1938	1.5444
H13	2.8138	2.8777	5.0031	4.1346	5.2922	5.3805	4.6088	4.1096	3.7008	3.5660	2.5004	2.2004		1.7791	1.7815	1.1023
H14	3.9681	3.5295	5.5045	4.4669	4.9761	4.9863	4.3322	3.0863	2.8231	2.8847	2.5081	2.1970	1.7791		1.7827	1.1023
H15	3.1648	2.8430	4.5922	3.7125	4.8553	4.3898	3.9298	3.6080	2.4963	2.8673	3.0841	2.1938	1.7815	1.7827		1.1025
C16	2.9247	2.5811	4.6075	3.6318	4.5561	4.5047	3.8117	3.1661	2.6315	2.6093	2.1549	1.5444	1.1023	1.1023	1.1025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	125.361	H1	C2	C12	121.946
C2	C4	H3	125.343	C2	C4	C7	112.040
C2	C12	C10	102.352	C2	C12	H11	108.714
C2	C12	C16	114.516	H3	C4	C7	122.566
C4	C2	C12	112.665	C4	C7	H5	110.565
C4	C7	H6	113.104	C4	C7	C10	102.912
H5	C7	H6	105.934	H5	C7	C10	111.826
H6	C7	C10	112.649	C7	C10	H8	112.925
C7	C10	H9	109.349	C7	C10	C12	106.019
H8	C10	H9	107.079	H8	C10	C12	112.613
H9	C10	C12	108.788	C10	C12	H11	109.664
C10	C12	C16	113.965	H11	C12	C16	107.472
C12	C16	H13	111.383	C12	C16	H14	111.120
C12	C16	H15	110.852	H13	C16	H14	107.609
H13	C16	H15	107.806	H14	C16	H15	107.911

All results from a given calculation for C₆H₁₀ (Cyclopentene, 3-methyl-)

using model chemistry: BLYP/6-31G(2df,p)

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	0.061
2	C	-0.030
3	H	0.064
4	C	-0.039
5	H	0.087
6	H	0.083
7	C	-0.225
8	H	0.075
9	H	0.082
10	C	-0.182
11	H	0.054
12	C	0.041
13	H	0.094
14	H	0.096
15	H	0.099
16	C	-0.360

	x	y	z	Total
	-0.002	-0.126	0.112	0.169
CHELPG
AIM
ESP

	x	y	z
x	11.515	-0.325	-0.468
y	-0.325	9.397	-0.086
z	-0.468	-0.086	7.309

<r²>	167.280
(<r²>)^1/2	12.934

All results from a given calculation for C6H10 (Cyclopentene, 3-methyl-)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₀ (Cyclopentene, 3-methyl-)