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	-196.420867
Energy at 298.15K	-196.432336
HF Energy	-196.420867
Nuclear repulsion energy	185.424087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3014	3019	110.20
2	A	3001	3006	33.06
3	A	3000	3005	22.98
4	A	2998	3003	19.94
5	A	2986	2991	38.04
6	A	2968	2973	57.36
7	A	2954	2958	19.89
8	A	2946	2951	41.68
9	A	2941	2945	28.48
10	A	2934	2938	19.77
11	A	1453	1455	0.02
12	A	1428	1430	1.77
13	A	1426	1429	0.92
14	A	1422	1424	2.03
15	A	1416	1419	0.07
16	A	1300	1303	2.40
17	A	1297	1299	2.24
18	A	1292	1294	0.02
19	A	1273	1275	0.24
20	A	1258	1260	0.03
21	A	1234	1236	0.59
22	A	1194	1196	0.33
23	A	1173	1175	0.29
24	A	1163	1165	0.18
25	A	1128	1129	0.02
26	A	1014	1016	0.02
27	A	1003	1005	0.00
28	A	968	970	0.17
29	A	942	943	0.44
30	A	881	883	1.03
31	A	873	874	1.31
32	A	857	858	0.53
33	A	843	844	0.60
34	A	797	799	0.05
35	A	742	743	0.63
36	A	600	601	0.12
37	A	535	536	1.46
38	A	270	270	0.01
39	A	32	32	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.126	0.599	-0.230
C2	-0.512	-1.181	-0.184
C3	-1.308	0.144	0.044
C4	-0.230	1.286	0.100
C5	0.933	-0.853	0.270
H6	-0.503	-1.436	-1.266
H7	-0.954	-2.047	0.348
H8	-1.876	0.102	0.996
H9	-2.053	0.311	-0.759
H10	-0.191	1.722	1.120
H11	-0.458	2.120	-0.594
H12	1.994	1.113	0.230
H13	1.295	0.589	-1.329
H14	1.002	-0.882	1.381
H15	1.688	-1.561	-0.127

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.4195	2.4917	1.5563	1.5481	2.8053	3.4149	3.2813	3.2361	2.1955	2.2262	1.1086	1.1122	2.1916	2.2346
C2	2.4195		1.5627	2.4997	1.5496	1.1117	1.1084	2.2139	2.2213	3.1985	3.3271	3.4225	2.7760	2.1977	2.2330
C3	2.4917	1.5627		1.5716	2.4631	2.2053	2.2399	1.1093	1.1084	2.2122	2.2442	3.4462	2.9764	2.8587	3.4515
C4	1.5563	2.4997	1.5716		2.4412	3.0584	3.4199	2.2172	2.2387	1.1099	1.1084	2.2346	2.2035	2.8033	3.4411
C5	1.5481	1.5496	2.4631	2.4412		2.1823	2.2339	3.0545	3.3664	2.9352	3.3943	2.2347	2.1839	1.1130	1.1089
H6	2.8053	1.1117	2.2053	3.0584	2.1823		1.7840	3.0611	2.3908	3.9705	3.6198	3.8695	2.7084	3.0949	2.4725
H7	3.4149	1.1084	2.2399	3.4199	2.2339	1.7840		2.4264	2.8277	3.9217	4.3010	4.3230	3.8492	2.4996	2.7276
H8	3.2813	2.2139	1.1093	2.2172	3.0545	3.0611	2.4264		1.7763	2.3407	2.9352	4.0728	3.9624	3.0655	4.0903
H9	3.2361	2.2213	1.1084	2.2387	3.3664	2.3908	2.8277	1.7763		2.9978	2.4177	4.2427	3.4076	3.9159	4.2313
H10	2.1955	3.1985	2.2122	1.1099	2.9352	3.9705	3.9217	2.3407	2.9978		1.7799	2.4365	3.0810	2.8754	3.9831
H11	2.2262	3.3271	2.2442	1.1084	3.3943	3.6198	4.3010	2.9352	2.4177	1.7799		2.7754	2.4408	3.8782	4.2868
H12	1.1086	3.4225	3.4462	2.2346	2.2347	3.8695	4.3230	4.0728	4.2427	2.4365	2.7754		1.7879	2.5076	2.7158
H13	1.1122	2.7760	2.9764	2.2035	2.1839	2.7084	3.8492	3.9624	3.4076	3.0810	2.4408	1.7879		3.0974	2.4949
H14	2.1916	2.1977	2.8587	2.8033	1.1130	3.0949	2.4996	3.0655	3.9159	2.8754	3.8782	2.5076	3.0974		1.7907
H15	2.2346	2.2330	3.4515	3.4411	1.1089	2.4725	2.7276	4.0903	4.2313	3.9831	4.2868	2.7158	2.4949	1.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	105.616	C1	C4	H10	109.731
C1	C4	H11	112.233	C1	C5	C2	102.718
C1	C5	H14	109.809	C1	C5	H15	113.467
C2	C3	C4	105.789	C2	C3	H8	110.755
C2	C3	H9	111.388	C2	C5	H14	110.184
C2	C5	H15	113.231	C3	C2	C5	104.634
C3	C2	H6	109.949	C3	C2	H7	112.877
C3	C4	H10	109.984	C3	C4	H11	112.586
C4	C1	C5	103.696	C4	C1	H12	112.895
C4	C1	H13	110.221	C4	C3	H8	110.401
C4	C3	H9	112.144	C5	C1	H12	113.499
C5	C1	H13	109.264	C5	C2	H6	109.072
C5	C2	H7	113.335	H6	C2	H7	106.945
H8	C3	H9	106.438	H10	C4	H11	106.712
H12	C1	H13	107.238	H14	C5	H15	107.399

All results from a given calculation for C₅H₁₀ (Cyclopentane)

using model chemistry: BLYP/cc-pVDZ

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	0.028
2	C	0.029
3	C	0.028
4	C	0.028
5	C	0.027
6	H	-0.008
7	H	-0.021
8	H	-0.010
9	H	-0.014
10	H	-0.008
11	H	-0.018
12	H	-0.021
13	H	-0.009
14	H	-0.010
15	H	-0.020

	x	y	z	Total
	0.010	-0.005	0.000	0.011
CHELPG
AIM
ESP

	x	y	z
x	8.566	0.012	-0.002
y	0.012	8.574	0.005
z	-0.002	0.005	7.650

<r²>	118.012
(<r²>)^1/2	10.863

All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀ (Cyclopentane)