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	-270.144403
Energy at 298.15K	-270.156494
Nuclear repulsion energy	253.113803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3524	3371	0.31
2	A	3168	3031	41.58
3	A	3154	3017	14.95
4	A	3140	3004	8.54
5	A	3135	2999	22.10
6	A	3109	2974	19.20
7	A	3099	2965	24.95
8	A	3083	2950	19.11
9	A	3082	2948	22.69
10	A	3008	2878	46.09
11	A	1564	1496	4.25
12	A	1542	1475	11.20
13	A	1535	1469	3.96
14	A	1529	1463	4.21
15	A	1440	1378	2.28
16	A	1391	1331	16.25
17	A	1361	1302	0.88
18	A	1354	1295	2.60
19	A	1341	1283	12.72
20	A	1321	1264	3.32
21	A	1305	1249	9.15
22	A	1285	1229	13.80
23	A	1228	1175	7.09
24	A	1209	1157	5.40
25	A	1205	1153	16.90
26	A	1101	1053	19.22
27	A	1072	1025	54.81
28	A	1047	1002	10.55
29	A	1013	969	1.24
30	A	983	940	7.33
31	A	952	911	12.26
32	A	901	862	0.23
33	A	886	847	0.11
34	A	830	794	2.47
35	A	781	747	3.20
36	A	619	592	0.99
37	A	538	515	2.98
38	A	449	429	10.81
39	A	339	324	40.39
40	A	307	293	108.52
41	A	183	175	1.43
42	A	54	52	0.24

Atom	x (Å)	y (Å)	z (Å)
H1	2.216	-1.289	-0.514
H2	1.686	-1.032	1.158
C3	1.478	-0.783	0.112
H4	1.967	1.033	-1.025
H5	2.068	1.247	0.725
C6	1.499	0.768	-0.074
H7	-0.344	1.441	-1.070
H8	-0.181	2.071	0.581
C9	0.008	1.209	-0.060
H10	-0.246	-2.169	0.159
H11	-0.134	-1.160	-1.311
C12	0.032	-1.184	-0.228
H13	-0.766	-0.118	1.477
C14	-0.783	-0.031	0.379
H15	-2.643	-0.694	0.158
O16	-2.128	0.100	-0.138

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7718	1.0917	2.3907	2.8260	2.2213	3.7832	4.2699	3.3648	2.6993	2.4848	2.2053	3.7710	3.3718	4.9407	4.5762
H2	1.7718		1.0951	3.0184	2.3513	2.1891	3.8986	3.6674	3.0537	2.4530	3.0693	2.1633	2.6357	2.7750	4.4554	4.1844
C3	1.0917	1.0951		2.1979	2.2014	1.5618	3.1081	3.3343	2.4819	2.2118	2.1825	1.5387	2.7087	2.3969	4.1216	3.7209
H4	2.3907	3.0184	2.1979		1.7665	1.0923	2.3468	2.8758	2.1909	4.0683	3.0506	3.0492	3.8797	3.2660	5.0625	4.2928
H5	2.8260	2.3513	2.2014	1.7665		1.0923	3.0133	2.3999	2.2059	4.1643	3.8459	3.3119	3.2342	3.1438	5.1267	4.4357
C6	2.2213	2.1891	1.5618	1.0923	1.0923		2.2005	2.2255	1.5559	3.4237	2.8130	2.4470	2.8846	2.4602	4.3984	3.6893
H7	3.7832	3.8986	3.1081	2.3468	3.0133	2.2005		1.7749	1.0938	3.8146	2.6206	2.7823	3.0157	2.1122	3.3687	2.4188
H8	4.2699	3.6674	3.3343	2.8758	2.3999	2.2255	1.7749		1.0910	4.2614	3.7449	3.3614	2.4368	2.1966	3.7263	2.8632
C9	3.3648	3.0537	2.4819	2.1909	2.2059	1.5559	1.0938	1.0910		3.3946	2.6828	2.3995	2.1732	1.5355	3.2700	2.4082
H10	2.6993	2.4530	2.2118	4.0683	4.1643	3.4237	3.8146	4.2614	3.3946		1.7865	1.0938	2.4920	2.2146	2.8146	2.9631
H11	2.4848	3.0693	2.1825	3.0506	3.8459	2.8130	2.6206	3.7449	2.6828	1.7865		1.0954	3.0422	2.1333	2.9440	2.6342
C12	2.2053	2.1633	1.5387	3.0492	3.3119	2.4470	2.7823	3.3614	2.3995	1.0938	1.0954		2.1632	1.5366	2.7462	2.5144
H13	3.7710	2.6357	2.7087	3.8797	3.2342	2.8846	3.0157	2.4368	2.1732	2.4920	3.0422	2.1632		1.1010	2.3654	2.1246
C14	3.3718	2.7750	2.3969	3.2660	3.1438	2.4602	2.1122	2.1966	1.5355	2.2146	2.1333	1.5366	1.1010		1.9868	1.4479
H15	4.9407	4.4554	4.1216	5.0625	5.1267	4.3984	3.3687	3.7263	3.2700	2.8146	2.9440	2.7462	2.3654	1.9868		0.9908
O16	4.5762	4.1844	3.7209	4.2928	4.4357	3.6893	2.4188	2.8632	2.4082	2.9631	2.6342	2.5144	2.1246	1.4479	0.9908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	108.238	H1	C3	C6	112.468
H1	C3	C12	112.840	H2	C3	C6	109.711
H2	C3	C12	109.284	C3	C6	H4	110.565
C3	C6	H5	110.840	C3	C6	C9	105.509
C3	C12	H10	113.237	C3	C12	H11	110.780
C3	C12	C14	102.415	H4	C6	H5	107.919
H4	C6	C9	110.423	H5	C6	C9	111.609
C6	C3	C12	104.224	C6	C9	H7	111.100
C6	C9	H8	113.278	C6	C9	C14	105.465
H7	C9	H8	108.658	H7	C9	C14	105.671
H8	C9	C14	112.406	C9	C14	C12	102.721
C9	C14	H13	109.943	C9	C14	O16	107.617
H10	C12	H11	109.383	H10	C12	C14	113.621
H11	C12	C14	107.104	C12	C14	H13	109.081
C12	C14	O16	114.781	H13	C14	O16	112.216
C14	O16	H15	107.634

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

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	H	0.214
2	H	0.212
3	C	-0.428
4	H	0.217
5	H	0.212
6	C	-0.423
7	H	0.234
8	H	0.215
9	C	-0.413
10	H	0.199
11	H	0.223
12	C	-0.441
13	H	0.191
14	C	0.005
15	H	0.342
16	O	-0.561

	x	y	z	Total
	0.513	-1.319	0.838	1.645
CHELPG
AIM
ESP

	x	y	z
x	8.203	0.296	0.028
y	0.296	7.576	-0.113
z	0.028	-0.113	6.762

<r²>	166.448
(<r²>)^1/2	12.901

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)