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	-196.571032
Energy at 298.15K
HF Energy	-196.571032
Nuclear repulsion energy	186.930897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3112	2990	107.39
2	A	3098	2976	19.10
3	A	3096	2975	28.98
4	A	3092	2971	15.11
5	A	3083	2963	35.72
6	A	3063	2943	53.32
7	A	3049	2929	28.92
8	A	3045	2926	24.75
9	A	3037	2918	34.26
10	A	3032	2914	21.35
11	A	1538	1477	0.02
12	A	1512	1453	1.67
13	A	1511	1451	1.33
14	A	1506	1447	3.10
15	A	1499	1441	0.05
16	A	1360	1307	0.75
17	A	1358	1305	0.76
18	A	1351	1298	0.04
19	A	1331	1279	0.47
20	A	1311	1260	0.00
21	A	1287	1237	0.84
22	A	1244	1195	0.31
23	A	1233	1185	0.50
24	A	1211	1164	0.33
25	A	1185	1139	0.01
26	A	1054	1013	0.02
27	A	1040	999	0.00
28	A	1006	966	0.41
29	A	974	936	0.90
30	A	911	875	1.26
31	A	903	868	1.26
32	A	885	850	0.38
33	A	872	838	0.52
34	A	824	792	0.19
35	A	770	739	0.94
36	A	617	593	0.18
37	A	551	529	1.31
38	A	266	256	0.00
39	A	27i	26i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.972	-0.802	0.254
C2	-0.283	1.262	0.126
C3	-1.305	0.091	0.014
C4	-0.459	-1.202	-0.153
C5	1.085	0.649	-0.240
H6	-0.253	1.637	1.155
H7	-0.546	2.112	-0.511
H8	-1.985	0.229	-0.832
H9	-1.932	0.040	0.910
H10	-0.462	-1.518	-1.204
H11	-0.849	-2.042	0.431
H12	1.738	-1.465	-0.163
H13	1.076	-0.830	1.347
H14	1.223	0.655	-1.330
H15	1.928	1.195	0.197

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.4192	2.4581	1.5407	1.5371	2.8742	3.3740	3.3144	3.0947	2.1662	2.2102	1.0950	1.0983	2.1665	2.2143
C2	2.4192		1.5581	2.4863	1.5428	1.0961	1.0945	2.2093	2.1979	3.0867	3.3656	3.4064	2.7773	2.1804	2.2128
C3	2.4581	1.5581		1.5551	2.4674	2.1902	2.2220	1.0944	1.0949	2.1876	2.2206	3.4226	2.8800	2.9185	3.4208
C4	1.5407	2.4863	1.5551		2.4121	3.1329	3.3351	2.1995	2.2013	1.0968	1.0945	2.2124	2.1784	2.7684	3.4005
C5	1.5371	1.5428	2.4674	2.4121		2.1706	2.2076	3.1542	3.2862	2.8313	3.3809	2.2140	2.1692	1.0980	1.0950
H6	2.8742	1.0961	2.1902	3.1329	2.1706		1.7578	2.9888	2.3306	3.9447	3.7960	3.9140	2.8080	3.0521	2.4225
H7	3.3740	1.0945	2.2220	3.3351	2.2076	1.7578		2.3918	2.8705	3.6968	4.2702	4.2584	3.8391	2.4335	2.7317
H8	3.3144	2.2093	1.0944	2.1995	3.1542	2.9888	2.3918		1.7538	2.3471	2.8355	4.1442	3.9036	3.2741	4.1591
H9	3.0947	2.1979	1.0949	2.2013	3.2862	2.3306	2.8705	1.7538		3.0098	2.3948	4.1094	3.1620	3.9185	4.0919
H10	2.1662	3.0867	2.1876	1.0968	2.8313	3.9447	3.6968	2.3471	3.0098		1.7596	2.4340	3.0568	2.7530	3.8767
H11	2.2102	3.3656	2.2206	1.0945	3.3809	3.7960	4.2702	2.8355	2.3948	1.7596		2.7162	2.4525	3.8298	4.2706
H12	1.0950	3.4064	3.4226	2.2124	2.2140	3.9140	4.2584	4.1442	4.1094	2.4340	2.7162		1.7664	2.4743	2.6904
H13	1.0983	2.7773	2.8800	2.1784	2.1692	2.8080	3.8391	3.9036	3.1620	3.0568	2.4525	1.7664		3.0642	2.4789
H14	2.1665	2.1804	2.9185	2.7684	1.0980	3.0521	2.4335	3.2741	3.9185	2.7530	3.8298	2.4743	3.0642		1.7653
H15	2.2143	2.2128	3.4208	3.4005	1.0950	2.4225	2.7317	4.1591	4.0919	3.8767	4.2706	2.6904	2.4789	1.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	105.124	C1	C4	H10	109.282
C1	C4	H11	112.917	C1	C5	C2	103.527
C1	C5	H14	109.477	C1	C5	H15	113.480
C2	C3	C4	106.002	C2	C3	H8	111.606
C2	C3	H9	110.666	C2	C5	H14	110.172
C2	C5	H15	112.947	C3	C2	C5	105.441
C3	C2	H6	109.999	C3	C2	H7	112.617
C3	C4	H10	109.960	C3	C4	H11	112.719
C4	C1	C5	103.202	C4	C1	H12	113.063
C4	C1	H13	110.144	C4	C3	H8	111.032
C4	C3	H9	111.148	C5	C1	H12	113.459
C5	C1	H13	109.663	C5	C2	H6	109.517
C5	C2	H7	112.550	H6	C2	H7	106.728
H8	C3	H9	106.467	H10	C4	H11	106.832
H12	C1	H13	107.286	H14	C5	H15	107.215

All results from a given calculation for C₅H₁₀ (Cyclopentane)

using model chemistry: B3LYP/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	-0.184
2	C	-0.186
3	C	-0.188
4	C	-0.185
5	C	-0.184
6	H	0.096
7	H	0.091
8	H	0.095
9	H	0.095
10	H	0.095
11	H	0.090
12	H	0.089
13	H	0.093
14	H	0.093
15	H	0.089

	x	y	z	Total
	-0.005	0.001	0.000	0.005
CHELPG
AIM
ESP

	x	y	z
x	7.820	0.009	-0.012
y	0.009	7.836	-0.003
z	-0.012	-0.003	7.091

<r²>	116.125
(<r²>)^1/2	10.776

All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₅H₁₀ (Cyclopentane)