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	-48.835372
Energy at 298.15K	-48.847714
Nuclear repulsion energy	141.315316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4077	3675	22.25
2	A	3314	2987	194.30
3	A	3290	2966	85.34
4	A	3278	2955	17.84
5	A	3262	2940	18.77
6	A	3254	2933	69.50
7	A	3234	2915	81.90
8	A	3224	2907	112.62
9	A	3213	2896	12.35
10	A	3212	2895	80.97
11	A	1663	1499	2.75
12	A	1643	1481	8.60
13	A	1640	1478	4.46
14	A	1631	1470	1.67
15	A	1546	1393	9.73
16	A	1507	1358	18.46
17	A	1476	1331	1.49
18	A	1470	1325	1.74
19	A	1444	1302	0.15
20	A	1434	1293	5.11
21	A	1393	1256	2.20
22	A	1370	1235	21.00
23	A	1317	1187	18.71
24	A	1305	1176	1.00
25	A	1284	1157	33.21
26	A	1178	1062	99.87
27	A	1175	1059	3.38
28	A	1133	1022	24.17
29	A	1077	971	0.38
30	A	1049	946	11.54
31	A	1021	920	10.22
32	A	967	871	2.01
33	A	931	840	0.28
34	A	886	799	2.20
35	A	835	752	3.47
36	A	674	607	0.63
37	A	575	519	5.74
38	A	493	445	14.09
39	A	374	337	16.86
40	A	293	264	205.04
41	A	186	167	2.13
42	A	34	31	0.27

Atom	x (Å)	y (Å)	z (Å)
H1	-2.185	1.311	-0.566
H2	-1.749	1.079	1.114
C3	-1.484	0.804	0.093
H4	-1.995	-1.028	-1.019
H5	-2.112	-1.214	0.715
C6	-1.524	-0.752	-0.077
H7	0.301	-1.529	-1.035
H8	0.123	-2.071	0.622
C9	-0.038	-1.229	-0.046
H10	0.265	2.153	0.247
H11	0.170	1.255	-1.268
C12	-0.013	1.197	-0.195
H13	0.844	0.079	1.461
C14	0.783	0.006	0.374
H15	2.712	0.576	0.122
O16	2.121	-0.119	-0.165

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7515	1.0879	2.3898	2.8324	2.2209	3.8032	4.2637	3.3665	2.7155	2.4586	2.2062	3.8475	3.3765	4.9994	4.5553
H2	1.7515		1.0908	3.0081	2.3557	2.1957	3.9523	3.6975	3.0984	2.4420	3.0647	2.1777	2.8006	2.8486	4.5976	4.2487
C3	1.0879	1.0908		2.2028	2.2034	1.5658	3.1459	3.3359	2.4984	2.2141	2.1889	1.5489	2.7956	2.4199	4.2017	3.7300
H4	2.3898	3.0081	2.2028		1.7475	1.0886	2.3503	2.8752	2.1952	4.1025	3.1566	3.0912	3.9287	3.2753	5.1019	4.3010
H5	2.8324	2.3557	2.2034	1.7475		1.0888	2.9976	2.3959	2.2099	4.1486	3.9041	3.3239	3.3118	3.1606	5.1798	4.4606
C6	2.2209	2.1957	1.5658	1.0886	1.0888		2.2033	2.2232	1.5618	3.4277	2.8849	2.4692	2.9435	2.4705	4.4442	3.7014
H7	3.8032	3.9523	3.1459	2.3503	2.9976	2.2033		1.7525	1.0876	3.8988	2.7966	2.8692	3.0180	2.1377	3.4027	2.4607
H8	4.2637	3.6975	3.3359	2.8752	2.3959	2.2232	1.7525		1.0870	4.2438	3.8265	3.3719	2.4182	2.1935	3.7366	2.9024
C9	3.3665	3.0984	2.4984	2.1952	2.2099	1.5618	1.0876	1.0870		3.4082	2.7764	2.4306	2.1812	1.5406	3.2932	2.4302
H10	2.7155	2.4420	2.2141	4.1025	4.1486	3.4277	3.8988	4.2438	3.4082		1.7640	1.0898	2.4725	2.2133	2.9139	2.9631
H11	2.4586	3.0647	2.1889	3.1566	3.9041	2.8849	2.7966	3.8265	2.7764	1.7640		1.0901	3.0477	2.1528	2.9754	2.6291
C12	2.2062	2.1777	1.5489	3.0912	3.3239	2.4692	2.8692	3.3719	2.4306	1.0898	1.0901		2.1748	1.5423	2.8130	2.5079
H13	3.8475	2.8006	2.7956	3.9287	3.3118	2.9435	3.0180	2.4182	2.1812	2.4725	3.0477	2.1748		1.0916	2.3519	2.0775
C14	3.3765	2.8486	2.4199	3.2753	3.1606	2.4705	2.1377	2.1935	1.5406	2.2133	2.1528	1.5423	1.0916		2.0268	1.4476
H15	4.9994	4.5976	4.2017	5.1019	5.1798	4.4442	3.4027	3.7366	3.2932	2.9139	2.9754	2.8130	2.3519	2.0268		0.9563
O16	4.5553	4.2487	3.7300	4.3010	4.4606	3.7014	2.4607	2.9024	2.4302	2.9631	2.6291	2.5079	2.0775	1.4476	0.9563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	107.020	H1	C3	C6	112.386
H1	C3	C12	112.410	H2	C3	C6	110.206
H2	C3	C12	109.958	C3	C6	H4	110.894
C3	C6	H5	110.931	C3	C6	C9	106.036
C3	C12	H10	112.930	C3	C12	H11	110.889
C3	C12	C14	103.038	H4	C6	H5	106.753
H4	C6	C9	110.566	H5	C6	C9	111.728
C6	C3	C12	104.891	C6	C9	H7	111.269
C6	C9	H8	112.910	C6	C9	C14	105.560
H7	C9	H8	107.395	H7	C9	C14	107.604
H8	C9	C14	112.028	C9	C14	C12	104.071
C9	C14	H13	110.770	C9	C14	O16	108.793
H10	C12	H11	108.037	H10	C12	C14	113.343
H11	C12	C14	108.512	C12	C14	H13	110.139
C12	C14	O16	113.985	H13	C14	O16	109.001
C14	O16	H15	113.364

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: HF/CEP-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	0.132
2	H	0.075
3	C	-0.214
4	H	0.102
5	H	0.099
6	C	-0.216
7	H	0.104
8	H	0.132
9	C	-0.204
10	H	0.120
11	H	0.096
12	C	-0.151
13	H	0.094
14	C	0.050
15	H	0.366
16	O	-0.586

	x	y	z	Total
	-0.933	1.521	1.219	2.161
CHELPG
AIM
ESP

	x	y	z
x	8.370	0.229	-0.053
y	0.229	7.666	0.131
z	-0.053	0.131	6.469

<r²>	140.834
(<r²>)^1/2	11.867

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)