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	-271.669648
Energy at 298.15K	-271.681707
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3883	3719	30.02
2	A	3151	3018	67.95
3	A	3138	3006	15.56
4	A	3125	2994	10.69
5	A	3120	2988	35.59
6	A	3096	2965	36.87
7	A	3083	2954	31.24
8	A	3075	2945	25.40
9	A	3066	2937	32.16
10	A	3005	2879	44.31
11	A	1508	1445	3.69
12	A	1482	1419	6.31
13	A	1478	1416	2.31
14	A	1468	1406	1.95
15	A	1417	1357	4.23
16	A	1371	1313	32.16
17	A	1331	1275	0.03
18	A	1317	1262	1.48
19	A	1309	1254	10.73
20	A	1286	1232	6.34
21	A	1266	1212	8.96
22	A	1260	1207	8.40
23	A	1205	1154	20.95
24	A	1197	1146	1.04
25	A	1184	1134	2.33
26	A	1122	1075	57.23
27	A	1093	1047	36.75
28	A	1069	1024	8.29
29	A	986	944	0.64
30	A	975	934	8.34
31	A	956	915	1.99
32	A	914	875	0.09
33	A	898	861	0.16
34	A	817	782	1.23
35	A	771	739	1.03
36	A	614	588	0.49
37	A	539	516	6.09
38	A	458	439	5.48
39	A	359	344	12.93
40	A	276	265	102.14
41	A	181	174	1.34
42	A	42	40	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	2.190	-1.293	-0.529
H2	1.690	-1.059	1.141
C3	1.458	-0.784	0.105
H4	1.995	1.039	-0.985
H5	2.051	1.221	0.759
C6	1.491	0.752	-0.057
H7	-0.304	1.467	-1.088
H8	-0.175	2.073	0.563
C9	0.020	1.205	-0.073
H10	-0.269	-2.151	0.192
H11	-0.145	-1.203	-1.306
C12	0.021	-1.178	-0.221
H13	-0.789	-0.091	1.453
C14	-0.782	-0.016	0.352
H15	-2.615	-0.657	0.182
O16	-2.110	0.097	-0.128

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7594	1.0943	2.3841	2.8278	2.2119	3.7611	4.2565	3.3404	2.7028	2.4632	2.1946	3.7743	3.3527	4.8993	4.5366
H2	1.7594		1.0968	3.0029	2.3396	2.1803	3.9141	3.6908	3.0644	2.4352	3.0619	2.1574	2.6785	2.7961	4.4286	4.1691
C3	1.0943	1.0968		2.1911	2.1905	1.5448	3.0969	3.3226	2.4611	2.2042	2.1764	1.5254	2.7097	2.3805	4.0758	3.6820
H4	2.3841	3.0029	2.1911		1.7544	1.0946	2.3400	2.8594	2.1813	4.0851	3.1165	3.0653	3.8690	3.2576	5.0490	4.2973
H5	2.8278	2.3396	2.1905	1.7544		1.0946	3.0023	2.3916	2.1947	4.1318	3.8681	3.2914	3.2037	3.1174	5.0626	4.3997
C6	2.2119	2.1803	1.5448	1.0946	1.0946		2.1899	2.2152	1.5396	3.4040	2.8393	2.4316	2.8613	2.4339	4.3481	3.6605
H7	3.7611	3.9141	3.0969	2.3400	3.0023	2.1899		1.7637	1.0962	3.8374	2.6834	2.8015	3.0196	2.1216	3.3864	2.4613
H8	4.2565	3.6908	3.3226	2.8594	2.3916	2.2152	1.7637		1.0939	4.2413	3.7720	3.3495	2.4190	2.1855	3.6814	2.8502
C9	3.3404	3.0644	2.4611	2.1813	2.1947	1.5396	1.0962	1.0939		3.3792	2.7105	2.3875	2.1600	1.5219	3.2372	2.4013
H10	2.7028	2.4352	2.2042	4.0851	4.1318	3.4040	3.8374	4.2413	3.3792		1.7765	1.0962	2.4703	2.2015	2.7813	2.9229
H11	2.4632	3.0619	2.1764	3.1165	3.8681	2.8393	2.6834	3.7720	2.7105	1.7765		1.0979	3.0429	2.1361	2.9344	2.6333
C12	2.1946	2.1574	1.5254	3.0653	3.2914	2.4316	2.8015	3.3495	2.3875	1.0962	1.0979		2.1530	1.5236	2.7167	2.4840
H13	3.7743	2.6785	2.7097	3.8690	3.2037	2.8613	3.0196	2.4190	2.1600	2.4703	3.0429	2.1530		1.1032	2.2961	2.0690
C14	3.3527	2.7961	2.3805	3.2576	3.1174	2.4339	2.1216	2.1855	1.5219	2.2015	2.1361	1.5236	1.1032		1.9497	1.4165
H15	4.8993	4.4286	4.0758	5.0490	5.0626	4.3481	3.3864	3.6814	3.2372	2.7813	2.9344	2.7167	2.2961	1.9497		0.9598
O16	4.5366	4.1691	3.6820	4.2973	4.3997	3.6605	2.4613	2.8502	2.4013	2.9229	2.6333	2.4840	2.0690	1.4165	0.9598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.828	H1	C3	C6	112.771
H1	C3	C12	112.767	H2	C3	C6	110.103
H2	C3	C12	109.641	C3	C6	H4	111.086
C3	C6	H5	111.030	C3	C6	C9	105.864
C3	C12	H10	113.436	C3	C12	H11	111.078
C3	C12	C14	102.663	H4	C6	H5	106.531
H4	C6	C9	110.671	H5	C6	C9	111.739
C6	C3	C12	104.744	C6	C9	H7	111.250
C6	C9	H8	113.449	C6	C9	C14	105.309
H7	C9	H8	107.276	H7	C9	C14	107.135
H8	C9	C14	112.301	C9	C14	C12	103.245
C9	C14	H13	109.702	C9	C14	O16	109.561
H10	C12	H11	108.127	H10	C12	C14	113.346
H11	C12	C14	108.049	C12	C14	H13	109.049
C12	C14	O16	115.272	H13	C14	O16	109.769
C14	O16	H15	108.746

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B1B95/aug-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	H	-0.346
2	H	-0.374
3	C	0.662
4	H	-0.329
5	H	-0.309
6	C	0.839
7	H	-0.314
8	H	-0.318
9	C	0.514
10	H	-0.326
11	H	-0.335
12	C	0.705
13	H	-0.455
14	C	0.851
15	H	0.092
16	O	-0.556

	x	y	z	Total
	0.685	-1.149	0.814	1.566
CHELPG
AIM
ESP

	x	y	z
x	10.364	0.120	0.047
y	0.120	9.715	-0.032
z	0.047	-0.032	8.436

<r²>	165.165
(<r²>)^1/2	12.852

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)