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	-271.469258
Energy at 298.15K	-271.481323
Nuclear repulsion energy	254.575726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3809	3622	16.15
2	A	3151	2997	67.07
3	A	3140	2986	14.74
4	A	3126	2973	4.26
5	A	3119	2967	40.62
6	A	3096	2944	34.79
7	A	3084	2933	27.00
8	A	3079	2928	23.11
9	A	3069	2919	30.46
10	A	2989	2843	55.73
11	A	1549	1473	2.95
12	A	1523	1448	5.48
13	A	1520	1446	2.79
14	A	1509	1435	0.80
15	A	1459	1387	3.54
16	A	1402	1333	38.12
17	A	1357	1291	0.07
18	A	1348	1282	1.74
19	A	1337	1272	10.06
20	A	1316	1252	5.90
21	A	1294	1231	20.07
22	A	1278	1216	1.33
23	A	1230	1170	27.08
24	A	1216	1157	0.12
25	A	1206	1147	1.99
26	A	1144	1088	63.65
27	A	1099	1046	32.60
28	A	1076	1023	3.56
29	A	999	950	1.13
30	A	986	938	6.60
31	A	973	925	4.38
32	A	917	872	0.06
33	A	901	857	0.11
34	A	828	788	0.85
35	A	773	735	2.22
36	A	627	596	0.58
37	A	545	518	5.65
38	A	474	450	7.63
39	A	362	344	19.75
40	A	298	284	114.34
41	A	184	175	0.99
42	A	29	28	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	-2.039	1.053	-0.894
H2	-1.938	1.269	0.868
C3	-1.480	0.786	-0.000
H4	-2.267	-1.266	-0.345
H5	-1.513	-0.992	1.242
C6	-1.454	-0.756	0.173
H7	0.014	-1.067	-1.390
H8	0.231	-2.166	0.002
C9	-0.060	-1.159	-0.306
H10	0.298	2.127	0.285
H11	0.216	1.244	-1.253
C12	0.010	1.180	-0.180
H13	0.662	-0.115	1.414
C14	0.767	-0.045	0.330
H15	2.570	0.655	0.387
O16	2.134	-0.097	-0.052

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7781	1.0874	2.3938	3.0037	2.1801	2.9930	4.0395	3.0258	2.8293	2.2912	2.1733	3.7404	3.2519	4.7999	4.4097
H2	1.7781		1.0940	2.8298	2.3314	2.1953	3.7908	4.1542	3.2864	2.4644	3.0223	2.2130	2.9961	3.0547	4.5742	4.3922
C3	1.0874	1.0940		2.2246	2.1695	1.5520	2.7569	3.4122	2.4276	2.2453	2.1574	1.5512	2.7209	2.4182	4.0702	3.7207
H4	2.3938	2.8298	2.2246		1.7782	1.0905	2.5176	2.6780	2.2102	4.3001	3.6456	3.3455	3.6057	3.3392	5.2556	4.5634
H5	3.0037	2.3314	2.1695	1.7782		1.0965	3.0444	2.4410	2.1294	3.7319	3.7701	3.0095	2.3518	2.6319	4.4846	3.9720
C6	2.1801	2.1953	1.5520	1.0905	1.0965		2.1674	2.2040	1.5281	3.3758	2.9701	2.4524	2.5360	2.3372	4.2694	3.6552
H7	2.9930	3.7908	2.7569	2.5176	3.0444	2.1674		1.7867	1.0912	3.6183	2.3243	2.5523	3.0318	2.1377	3.5575	2.6883
H8	4.0395	4.1542	3.4122	2.6780	2.4410	2.2040	1.7867		1.0924	4.3034	3.6338	3.3582	2.5274	2.2123	3.6848	2.8120
C9	3.0258	3.2864	2.4276	2.2102	2.1294	1.5281	1.0912	1.0924		3.3582	2.5978	2.3432	2.1376	1.5258	3.2689	2.4509
H10	2.8293	2.4644	2.2453	4.3001	3.7319	3.3758	3.6183	4.3034	3.3582		1.7749	1.0940	2.5373	2.2229	2.7090	2.9038
H11	2.2912	3.0223	2.1574	3.6456	3.7701	2.9701	2.3243	3.6338	2.5978	1.7749		1.0943	3.0264	2.1140	2.9285	2.6305
C12	2.1733	2.2130	1.5512	3.3455	3.0095	2.4524	2.5523	3.3582	2.3432	1.0940	1.0943		2.1550	1.5274	2.6740	2.4818
H13	3.7404	2.9961	2.7209	3.6057	2.3518	2.5360	3.0318	2.5274	2.1376	2.5373	3.0264	2.1550		1.0918	2.2990	2.0773
C14	3.2519	3.0547	2.4182	3.3392	2.6319	2.3372	2.1377	2.2123	1.5258	2.2229	2.1140	1.5274	1.0918		1.9349	1.4205
H15	4.7999	4.5742	4.0702	5.2556	4.4846	4.2694	3.5575	3.6848	3.2689	2.7090	2.9285	2.6740	2.2990	1.9349		0.9735
O16	4.4097	4.3922	3.7207	4.5634	3.9720	3.6552	2.6883	2.8120	2.4509	2.9038	2.6305	2.4818	2.0773	1.4205	0.9735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.196	H1	C3	C6	110.128
H1	C3	C12	109.646	H2	C3	C6	110.948
H2	C3	C12	112.419	C3	C6	H4	113.524
C3	C6	H5	108.779	C3	C6	C9	104.026
C3	C12	H10	115.066	C3	C12	H11	108.021
C3	C12	C14	103.526	H4	C6	H5	108.799
H4	C6	C9	114.093	H5	C6	C9	107.310
C6	C3	C12	104.422	C6	C9	H7	110.569
C6	C9	H8	113.454	C6	C9	C14	99.864
H7	C9	H8	109.821	H7	C9	C14	108.394
H8	C9	C14	114.312	C9	C14	C12	100.254
C9	C14	H13	108.355	C9	C14	O16	112.526
H10	C12	H11	108.402	H10	C12	C14	114.981
H11	C12	C14	106.310	C12	C14	H13	109.609
C12	C14	O16	114.631	H13	C14	O16	110.876
C14	O16	H15	106.343

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: HSEh1PBE/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	0.170
2	H	0.166
3	C	-0.337
4	H	0.171
5	H	0.167
6	C	-0.336
7	H	0.178
8	H	0.172
9	C	-0.336
10	H	0.156
11	H	0.172
12	C	-0.352
13	H	0.136
14	C	0.106
15	H	0.404
16	O	-0.637

	x	y	z	Total
	-0.527	1.207	0.790	1.536
CHELPG
AIM
ESP

	x	y	z
x	8.494	0.212	-0.019
y	0.212	8.022	0.088
z	-0.019	0.088	7.201

<r²>	165.152
(<r²>)^1/2	12.851

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)