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	-271.729148
Energy at 298.15K	-271.741205
Nuclear repulsion energy	254.394617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3817	3675	11.10
2	A	3117	3001	85.30
3	A	3103	2988	19.59
4	A	3089	2974	8.40
5	A	3083	2968	48.93
6	A	3066	2952	37.97
7	A	3055	2941	35.27
8	A	3045	2931	24.54
9	A	3038	2925	36.80
10	A	2966	2855	57.08
11	A	1532	1475	3.80
12	A	1506	1450	7.35
13	A	1503	1447	3.69
14	A	1493	1437	1.58
15	A	1445	1391	2.25
16	A	1385	1334	35.91
17	A	1345	1295	0.33
18	A	1335	1285	6.94
19	A	1326	1276	7.91
20	A	1306	1258	5.54
21	A	1284	1236	18.13
22	A	1272	1225	4.98
23	A	1218	1172	25.08
24	A	1208	1163	0.34
25	A	1198	1153	3.53
26	A	1117	1076	64.60
27	A	1089	1049	33.95
28	A	1060	1021	4.55
29	A	995	958	1.18
30	A	978	941	7.93
31	A	962	926	6.48
32	A	906	873	0.14
33	A	890	856	0.09
34	A	820	790	1.30
35	A	770	741	2.01
36	A	623	600	0.61
37	A	542	521	6.43
38	A	469	451	8.32
39	A	360	347	24.66
40	A	302	291	119.92
41	A	180	173	0.90
42	A	28	27	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	-2.180	1.279	-0.580
H2	-1.737	1.087	1.105
C3	-1.467	0.788	0.087
H4	-2.023	-1.074	-0.946
H5	-2.029	-1.210	0.798
C6	-1.494	-0.759	-0.042
H7	0.293	-1.449	-1.105
H8	0.188	-2.087	0.530
C9	-0.019	-1.207	-0.084
H10	0.263	2.152	0.225
H11	0.168	1.234	-1.285
C12	-0.018	1.184	-0.206
H13	0.795	0.074	1.457
C14	0.788	0.011	0.355
H15	2.613	0.662	0.186
O16	2.114	-0.096	-0.131

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7532	1.0930	2.3865	2.8495	2.2166	3.7198	4.2629	3.3318	2.7158	2.4524	2.1963	3.8013	3.3609	4.8927	4.5310
H2	1.7532		1.0954	2.9925	2.3354	2.1864	3.9293	3.7561	3.1031	2.4308	3.0608	2.1645	2.7495	2.8460	4.4665	4.2140
C3	1.0930	1.0954		2.1997	2.1938	1.5519	3.0858	3.3465	2.4711	2.2072	2.1810	1.5308	2.7389	2.4006	4.0831	3.6947
H4	2.3865	2.9925	2.1997		1.7494	1.0932	2.3516	2.8445	2.1855	4.1225	3.2001	3.1088	3.8761	3.2818	5.0776	4.3276
H5	2.8495	2.3354	2.1938	1.7494		1.0935	3.0126	2.3992	2.1957	4.1088	3.8916	3.2844	3.1712	3.1028	5.0430	4.3898
C6	2.2166	2.1864	1.5519	1.0932	1.0935		2.1917	2.2184	1.5430	3.4100	2.8778	2.4459	2.8597	2.4416	4.3522	3.6696
H7	3.7198	3.9293	3.0858	2.3516	3.0126	2.1917		1.7589	1.0951	3.8385	2.6918	2.7999	3.0220	2.1233	3.3918	2.4683
H8	4.2629	3.7561	3.3465	2.8445	2.3992	2.2184	1.7589		1.0926	4.2503	3.7850	3.3595	2.4281	2.1893	3.6824	2.8481
C9	3.3318	3.1031	2.4711	2.1855	2.1957	1.5430	1.0951	1.0926		3.3847	2.7273	2.3946	2.1622	1.5257	3.2393	2.4050
H10	2.7158	2.4308	2.2072	4.1225	4.1088	3.4100	3.8385	4.2503	3.3847		1.7698	1.0954	2.4731	2.2082	2.7825	2.9334
H11	2.4524	3.0608	2.1810	3.2001	3.8916	2.8778	2.6918	3.7850	2.7273	1.7698		1.0966	3.0424	2.1381	2.9097	2.6240
C12	2.1963	2.1645	1.5308	3.1088	3.2844	2.4459	2.7999	3.3595	2.3946	1.0954	1.0966		2.1580	1.5303	2.7104	2.4877
H13	3.8013	2.7495	2.7389	3.8761	3.1712	2.8597	3.0220	2.4281	2.1622	2.4731	3.0424	2.1580		1.1034	2.2951	2.0712
C14	3.3609	2.8460	2.4006	3.2818	3.1028	2.4416	2.1233	2.1893	1.5257	2.2082	2.1381	1.5303	1.1034		1.9447	1.4157
H15	4.8927	4.4665	4.0831	5.0776	5.0430	4.3522	3.3918	3.6824	3.2393	2.7825	2.9097	2.7104	2.2951	1.9447		0.9617
O16	4.5310	4.2140	3.6947	4.3276	4.3898	3.6696	2.4683	2.8481	2.4050	2.9334	2.6240	2.4877	2.0712	1.4157	0.9617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.474	H1	C3	C6	112.726
H1	C3	C12	112.600	H2	C3	C6	110.164
H2	C3	C12	109.906	C3	C6	H4	111.350
C3	C6	H5	110.863	C3	C6	C9	105.967
C3	C12	H10	113.337	C3	C12	H11	111.142
C3	C12	C14	103.303	H4	C6	H5	106.261
H4	C6	C9	110.849	H5	C6	C9	111.641
C6	C3	C12	105.012	C6	C9	H7	111.224
C6	C9	H8	113.542	C6	C9	C14	105.431
H7	C9	H8	107.026	H7	C9	C14	107.079
H8	C9	C14	112.418	C9	C14	C12	103.184
C9	C14	H13	109.612	C9	C14	O16	109.645
H10	C12	H11	107.681	H10	C12	C14	113.452
H11	C12	C14	107.820	C12	C14	H13	108.969
C12	C14	O16	115.171	H13	C14	O16	109.995
C14	O16	H15	108.250

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B3PW91/6-311G*

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	0.227
2	H	0.220
3	C	-0.457
4	H	0.225
5	H	0.222
6	C	-0.432
7	H	0.234
8	H	0.227
9	C	-0.454
10	H	0.211
11	H	0.223
12	C	-0.454
13	H	0.188
14	C	0.005
15	H	0.386
16	O	-0.571

	x	y	z	Total
	-0.494	1.256	0.879	1.610
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	165.780
(<r²>)^1/2	12.876

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)