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	-270.447061
Energy at 298.15K	-270.456178
Nuclear repulsion energy	238.092796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	3125	4.59
2	A	3165	3028	13.30
3	A	3131	2995	40.44
4	A	3120	2985	13.23
5	A	3082	2949	43.99
6	A	3059	2926	22.53
7	A	3057	2924	42.19
8	A	3028	2897	54.27
9	A	1756	1680	55.69
10	A	1545	1478	0.17
11	A	1521	1455	0.24
12	A	1513	1448	4.82
13	A	1495	1431	8.07
14	A	1442	1380	24.75
15	A	1420	1359	6.23
16	A	1339	1281	10.14
17	A	1284	1228	57.30
18	A	1267	1212	5.76
19	A	1225	1172	28.68
20	A	1218	1166	10.55
21	A	1090	1043	0.74
22	A	1072	1026	5.52
23	A	1057	1012	48.79
24	A	1038	993	5.50
25	A	998	955	15.02
26	A	950	909	17.64
27	A	925	885	20.02
28	A	862	824	2.88
29	A	733	701	25.57
30	A	704	674	2.05
31	A	638	610	1.03
32	A	558	534	1.91
33	A	334	319	2.30
34	A	225	215	6.82
35	A	171	163	2.16
36	A	101	96	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	-1.356	-0.816	0.081
H2	-1.898	-1.401	-0.667
H3	-1.651	-1.165	1.079
O4	0.050	-1.092	-0.080
C5	-1.535	0.709	-0.063
H6	-2.189	1.113	0.720
H7	-1.985	0.987	-1.028
C8	-0.105	1.173	0.044
H9	0.214	2.206	0.085
C10	2.189	0.005	0.008
H11	2.542	-0.503	-0.897
H12	2.647	0.996	0.056
H13	2.532	-0.586	0.866
C14	0.705	0.110	0.001

	C1	H2	H3	O4	C5	H6	H7	C8	H9	C10	H11	H12	H13	C14
C1		1.0934	1.0974	1.4418	1.5431	2.1964	2.2087	2.3501	3.4061	3.6392	4.0309	4.3941	3.9728	2.2609
H2	1.0934		1.7793	2.0581	2.2252	2.8860	2.4170	3.2166	4.2476	4.3745	4.5360	5.1892	4.7581	3.0832
H3	1.0974	1.7793		2.0598	2.1977	2.3675	3.0301	2.9871	3.9785	4.1539	4.6820	4.9177	4.2278	2.8872
O4	1.4418	2.0581	2.0598		2.3994	3.2424	3.0596	2.2733	3.3060	2.4050	2.6875	3.3347	2.7037	1.3708
C5	1.5431	2.2252	2.1977	2.3994		1.0970	1.1003	1.5069	2.3072	3.7904	4.3345	4.1935	4.3681	2.3199
H6	2.1964	2.8860	2.3675	3.2424	1.0970		1.7645	2.1912	2.7156	4.5711	5.2542	4.8825	5.0190	3.1460
H7	2.2087	2.4170	3.0301	3.0596	1.1003	1.7645		2.1722	2.7503	4.4111	4.7679	4.7572	5.1443	3.0108
C8	2.3501	3.2166	2.9871	2.2733	1.5069	2.1912	2.1722		1.0823	2.5742	3.2715	2.7579	3.2745	1.3374
H9	3.4061	4.2476	3.9785	3.3060	2.3072	2.7156	2.7503	1.0823		2.9574	3.7042	2.7169	3.7113	2.1545
C10	3.6392	4.3745	4.1539	2.4050	3.7904	4.5711	4.4111	2.5742	2.9574		1.0967	1.0927	1.0966	1.4873
H11	4.0309	4.5360	4.6820	2.6875	4.3345	5.2542	4.7679	3.2715	3.7042	1.0967		1.7795	1.7648	2.1345
H12	4.3941	5.1892	4.9177	3.3347	4.1935	4.8825	4.7572	2.7579	2.7169	1.0927	1.7795		1.7807	2.1352
H13	3.9728	4.7581	4.2278	2.7037	4.3681	5.0190	5.1443	3.2745	3.7113	1.0966	1.7648	1.7807		2.1376
C14	2.2609	3.0832	2.8872	1.3708	2.3199	3.1460	3.0108	1.3374	2.1545	1.4873	2.1345	2.1352	2.1376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C14	106.974	C1	C5	H6	111.473
C1	C5	H7	112.264	C1	C5	C8	100.792
H2	C1	H3	108.613	H2	C1	O4	107.758
H2	C1	C5	114.041	H3	C1	O4	107.655
H3	C1	C5	111.560	O4	C1	C5	106.951
O4	C14	C8	114.153	O4	C14	C10	114.532
C5	C8	H9	125.216	C5	C8	C14	109.155
H6	C5	H7	106.837	H6	C5	C8	113.665
H7	C5	C8	111.905	C8	C14	C10	131.310
H9	C8	C14	125.519	H11	C10	H12	108.735
H11	C10	H13	107.149	H11	C10	C14	110.482
H12	C10	H13	108.856	H12	C10	C14	110.782
H13	C10	C14	110.736

All results from a given calculation for C₅H₈O (Furan, 2,3-dihydro-5-methyl-)

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.078	-0.019
2	H	0.173	0.077
3	H	0.169	0.070
4	O	-0.502	-0.308
5	C	-0.379	0.067
6	H	0.173	0.024
7	H	0.174	0.027
8	C	-0.270	-0.419
9	H	0.155	0.155
10	C	-0.587	-0.717
11	H	0.193	0.206
12	H	0.185	0.198
13	H	0.192	0.203
14	C	0.402	0.436

	x	y	z	Total
	-0.391	0.661	0.118	0.777
CHELPG
AIM
ESP	-0.389	0.625	0.114	0.745

	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>	155.676
(<r²>)^1/2	12.477

All results from a given calculation for C5H8O (Furan, 2,3-dihydro-5-methyl-)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₅H₈O (Furan, 2,3-dihydro-5-methyl-)