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	-234.484081
Energy at 298.15K	-234.495043
HF Energy	-234.484081
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3092	46.79
2	A	3128	3067	14.66
3	A	3054	2994	34.58
4	A	3052	2992	62.50
5	A	3011	2952	48.01
6	A	3005	2946	46.89
7	A	2981	2922	48.44
8	A	2976	2917	9.11
9	A	2942	2885	32.19
10	A	2941	2884	54.25
11	A	1657	1625	3.84
12	A	1504	1475	5.63
13	A	1501	1471	1.71
14	A	1492	1462	0.25
15	A	1485	1456	0.25
16	A	1409	1381	1.25
17	A	1361	1334	0.02
18	A	1360	1333	4.32
19	A	1320	1295	2.02
20	A	1294	1269	0.41
21	A	1280	1255	3.69
22	A	1227	1203	0.39
23	A	1155	1132	0.05
24	A	1136	1114	2.27
25	A	1118	1096	0.24
26	A	1097	1075	0.82
27	A	1053	1032	1.31
28	A	981	961	6.71
29	A	967	948	0.30
30	A	931	913	0.02
31	A	926	907	4.17
32	A	915	897	3.83
33	A	895	877	0.37
34	A	808	792	1.10
35	A	763	748	0.37
36	A	684	671	29.84
37	A	563	552	3.89
38	A	419	411	1.10
39	A	383	376	0.10
40	A	313	306	0.09
41	A	254	249	0.01
42	A	92	90	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-2.446	-1.301	-0.145
C2	-1.558	-0.671	-0.066
H3	-2.446	1.301	-0.145
C4	-1.558	0.671	-0.066
H5	0.150	-1.626	-0.993
H6	-0.046	-2.067	0.707
C7	-0.154	-1.232	-0.004
H8	-0.046	2.067	0.707
H9	0.150	1.626	-0.993
C10	-0.154	1.232	-0.004
H11	0.782	0.000	1.498
C12	0.709	0.000	0.398
H13	2.688	-0.889	0.125
H14	2.688	0.889	0.125
H15	2.083	-0.000	-1.292
C16	2.122	0.000	-0.191

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16
H1		1.0912	2.6022	2.1645	2.7496	2.6594	2.2968	4.2226	4.0028	3.4188	3.8487	3.4558	5.1574	5.5882	4.8496	4.7493
C2	1.0912		2.1645	1.3428	2.1650	2.1981	1.5129	3.2223	3.0090	2.3660	2.8935	2.4097	4.2561	4.5279	3.9003	3.7426
H3	2.6022	2.1645		1.0912	4.0029	4.2226	3.4188	2.6594	2.7496	2.2968	3.8487	3.4558	5.5882	5.1574	4.8496	4.7493
C4	2.1645	1.3428	1.0912		3.0090	3.2222	2.3660	2.1981	2.1650	1.5129	2.8935	2.4097	4.5279	4.2561	3.9003	3.7426
H5	2.7496	2.1650	4.0029	3.0090		1.7666	1.1068	4.0700	3.2520	3.0396	3.0410	2.2115	2.8701	3.7445	2.5440	2.6788
H6	2.6594	2.1981	4.2226	3.2222	1.7666		1.1019	4.1342	4.0700	3.3767	2.3631	2.2222	3.0329	4.0683	3.5774	3.1266
C7	2.2968	1.5129	3.4188	2.3660	1.1068	1.1019		3.3767	3.0396	2.4644	2.1568	1.5575	2.8660	3.5492	2.8604	2.5948
H8	4.2226	3.2223	2.6594	2.1981	4.0700	4.1342	3.3767		1.7666	1.1019	2.3631	2.2222	4.0683	3.0329	3.5774	3.1266
H9	4.0028	3.0090	2.7496	2.1650	3.2520	4.0700	3.0396	1.7666		1.1068	3.0410	2.2115	3.7445	2.8701	2.5440	2.6789
C10	3.4188	2.3660	2.2968	1.5129	3.0396	3.3767	2.4644	1.1019	1.1068		2.1568	1.5575	3.5492	2.8660	2.8604	2.5948
H11	3.8487	2.8935	3.8487	2.8935	3.0410	2.3631	2.1568	2.3631	3.0410	2.1568		1.1025	2.5112	2.5112	3.0779	2.1553
C12	3.4558	2.4097	3.4558	2.4097	2.2115	2.2222	1.5575	2.2222	2.2115	1.5575	1.1025		2.1864	2.1864	2.1774	1.5300
H13	5.1574	4.2561	5.5882	4.5279	2.8701	3.0329	2.8660	4.0683	3.7445	3.5492	2.5112	2.1864		1.7786	1.7790	1.1008
H14	5.5882	4.5279	5.1574	4.2561	3.7445	4.0683	3.5492	3.0329	2.8701	2.8660	2.5112	2.1864	1.7786		1.7790	1.1008
H15	4.8496	3.9003	4.8496	3.9003	2.5440	3.5774	2.8604	3.5774	2.5440	2.8604	3.0779	2.1774	1.7790	1.7790		1.1015
C16	4.7493	3.7426	4.7493	3.7426	2.6788	3.1266	2.5948	3.1266	2.6789	2.5948	2.1553	1.5300	1.1008	1.1008	1.1015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	125.182	H1	C2	C7	123.100
C2	C4	H3	125.182	C2	C4	C10	111.670
C2	C7	H5	110.408	C2	C7	H6	113.574
C2	C7	C12	103.404	H3	C4	C10	123.100
C4	C2	C7	111.670	C4	C10	H8	113.573
C4	C10	H9	110.409	C4	C10	C12	103.404
H5	C7	H6	106.250	H5	C7	C12	111.008
H6	C7	C12	112.298	C7	C12	C10	104.505
C7	C12	H11	106.929	C7	C12	C16	114.594
H8	C10	H9	106.250	H8	C10	C12	112.298
H9	C10	C12	111.009	C10	C12	H11	106.929
C10	C12	C16	114.594	H11	C12	C16	108.768
C12	C16	H13	111.463	C12	C16	H14	111.463
C12	C16	H15	110.589	H13	C16	H14	107.704
H13	C16	H15	107.725	H14	C16	H15	107.725

All results from a given calculation for C₆H₁₀ (Cyclopentene, 4-methyl-)

using model chemistry: B97D3/6-31G*

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	H	0.126
2	C	-0.112
3	H	0.126
4	C	-0.112
5	H	0.144
6	H	0.142
7	C	-0.311
8	H	0.142
9	H	0.144
10	C	-0.311
11	H	0.138
12	C	-0.088
13	H	0.146
14	H	0.146
15	H	0.145
16	C	-0.465

	x	y	z	Total
	0.162	0.000	0.021	0.164
CHELPG
AIM
ESP

	x	y	z
x	9.836	0.000	0.069
y	0.000	10.264	0.000
z	0.069	0.000	6.795

<r²>	165.033
(<r²>)^1/2	12.847

All results from a given calculation for C6H10 (Cyclopentene, 4-methyl-)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (Cyclopentene, 4-methyl-)