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	-270.527695
Energy at 298.15K	-270.536655
Nuclear repulsion energy	236.066420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3147	5.28
2	A	3047	3037	15.64
3	A	3021	3011	37.87
4	A	2994	2985	16.17
5	A	2971	2962	64.11
6	A	2956	2947	29.76
7	A	2952	2943	30.72
8	A	2921	2912	54.09
9	A	1659	1654	50.18
10	A	1482	1478	0.19
11	A	1464	1460	0.39
12	A	1455	1450	6.11
13	A	1438	1433	6.71
14	A	1381	1377	6.60
15	A	1353	1349	7.24
16	A	1277	1273	8.60
17	A	1231	1227	23.72
18	A	1212	1209	6.82
19	A	1170	1167	4.42
20	A	1151	1148	51.16
21	A	1053	1050	0.19
22	A	1035	1032	2.15
23	A	1005	1002	9.64
24	A	969	966	5.79
25	A	925	922	59.41
26	A	895	892	11.59
27	A	868	866	21.73
28	A	823	821	7.66
29	A	698	696	21.32
30	A	683	681	6.75
31	A	611	609	0.51
32	A	543	541	0.54
33	A	329	328	2.29
34	A	219	218	6.67
35	A	166	166	1.90
36	A	89	88	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.384	-0.819	0.074
H2	-1.913	-1.391	-0.695
H3	-1.691	-1.181	1.064
O4	0.053	-1.107	-0.073
C5	-1.544	0.722	-0.057
H6	-2.184	1.128	0.737
H7	-2.002	1.011	-1.016
C8	-0.099	1.178	0.040
H9	0.223	2.211	0.076
C10	2.206	0.004	0.008
H11	2.559	-0.506	-0.899
H12	2.665	0.996	0.054
H13	2.551	-0.588	0.866
C14	0.716	0.112	0.002

	C1	H2	H3	O4	C5	H6	H7	C8	H9	C10	H11	H12	H13	C14
C1		1.0943	1.0981	1.4731	1.5544	2.2065	2.2176	2.3750	3.4302	3.6842	4.0741	4.4378	4.0214	2.2981
H2	1.0943		1.7855	2.0814	2.2374	2.9099	2.4248	3.2295	4.2584	4.4055	4.5639	5.2174	4.7974	3.1072
H3	1.0981	1.7855		2.0827	2.2135	2.3832	3.0379	3.0243	4.0182	4.2077	4.7300	4.9731	4.2878	2.9306
O4	1.4731	2.0814	2.0827		2.4280	3.2641	3.0985	2.2929	3.3266	2.4246	2.7070	3.3565	2.7194	1.3897
C5	1.5544	2.2374	2.2135	2.4280		1.0982	1.1014	1.5185	2.3148	3.8186	4.3650	4.2195	4.3976	2.3412
H6	2.2065	2.9099	2.3832	3.2641	1.0982		1.7667	2.1993	2.7211	4.5899	5.2769	4.8987	5.0380	3.1591
H7	2.2176	2.4248	3.0379	3.0985	1.1014	1.7667		2.1833	2.7544	4.4468	4.8089	4.7889	5.1804	3.0387
C8	2.3750	3.2295	3.0243	2.2929	1.5185	2.1993	2.1833		1.0832	2.5867	3.2837	2.7699	3.2898	1.3420
H9	3.4302	4.2584	4.0182	3.3266	2.3148	2.7211	2.7544	1.0832		2.9683	3.7142	2.7281	3.7258	2.1581
C10	3.6842	4.4055	4.2077	2.4246	3.8186	4.5899	4.4468	2.5867	2.9683		1.0987	1.0942	1.0985	1.4944
H11	4.0741	4.5639	4.7300	2.7070	4.3650	5.2769	4.8089	3.2837	3.7142	1.0987		1.7824	1.7674	2.1432
H12	4.4378	5.2174	4.9731	3.3565	4.2195	4.8987	4.7889	2.7699	2.7281	1.0942	1.7824		1.7835	2.1414
H13	4.0214	4.7974	4.2878	2.7194	4.3976	5.0380	5.1804	3.2898	3.7258	1.0985	1.7674	1.7835		2.1461
C14	2.2981	3.1072	2.9306	1.3897	2.3412	3.1591	3.0387	1.3420	2.1581	1.4944	2.1432	2.1414	2.1461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C14	106.749	C1	C5	H6	111.412
C1	C5	H7	112.109	C1	C5	C8	101.221
H2	C1	H3	109.051	H2	C1	O4	107.407
H2	C1	C5	114.158	H3	C1	O4	107.289
H3	C1	C5	111.979	O4	C1	C5	106.608
O4	C14	C8	114.133	O4	C14	C10	114.379
C5	C8	H9	124.839	C5	C8	C14	109.706
H6	C5	H7	106.871	H6	C5	C8	113.412
H7	C5	C8	111.911	C8	C14	C10	131.482
H9	C8	C14	125.369	H11	C10	H12	108.742
H11	C10	H13	107.098	H11	C10	C14	110.557
H12	C10	H13	108.853	H12	C10	C14	110.689
H13	C10	C14	110.800

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

using model chemistry: BLYP/cc-pVTZ

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	C	0.027
2	H	0.078
3	H	0.068
4	O	-0.262
5	C	-0.137
6	H	0.079
7	H	0.076
8	C	-0.233
9	H	0.096
10	C	-0.279
11	H	0.097
12	H	0.093
13	H	0.097
14	C	0.200

	x	y	z	Total
	-0.430	0.611	0.089	0.753
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>	158.779
(<r²>)^1/2	12.601

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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