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	-270.546321
Energy at 298.15K	-270.555408
Nuclear repulsion energy	237.408047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	3125	5.44
2	A	3147	3022	15.53
3	A	3118	2994	44.06
4	A	3101	2978	15.69
5	A	3068	2946	58.90
6	A	3050	2929	24.84
7	A	3049	2928	31.87
8	A	3019	2899	56.41
9	A	1748	1679	53.15
10	A	1550	1489	0.14
11	A	1528	1468	0.13
12	A	1519	1459	4.53
13	A	1501	1441	6.81
14	A	1446	1388	14.17
15	A	1420	1364	9.46
16	A	1337	1284	11.08
17	A	1283	1232	42.88
18	A	1263	1213	5.96
19	A	1221	1173	13.38
20	A	1213	1165	36.87
21	A	1095	1051	0.80
22	A	1076	1034	3.59
23	A	1049	1007	29.86
24	A	1027	986	19.54
25	A	991	952	23.49
26	A	939	902	19.71
27	A	914	878	19.04
28	A	857	823	3.47
29	A	735	705	22.19
30	A	709	681	2.15
31	A	633	608	0.99
32	A	557	535	2.08
33	A	334	320	2.07
34	A	224	215	6.08
35	A	172	165	2.07
36	A	90	86	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	-1.365	-0.819	0.073
H2	-1.896	-1.391	-0.693
H3	-1.676	-1.182	1.060
O4	0.050	-1.096	-0.072
C5	-1.539	0.715	-0.056
H6	-2.181	1.115	0.739
H7	-2.001	1.002	-1.012
C8	-0.101	1.175	0.039
H9	0.220	2.208	0.076
C10	2.195	0.004	0.008
H11	2.548	-0.511	-0.894
H12	2.656	0.994	0.050
H13	2.539	-0.583	0.869
C14	0.708	0.111	0.001

	C1	H2	H3	O4	C5	H6	H7	C8	H9	C10	H11	H12	H13	C14
C1		1.0933	1.0969	1.4493	1.5493	2.2022	2.2126	2.3610	3.4166	3.6550	4.0431	4.4109	3.9913	2.2738
H2	1.0933		1.7789	2.0641	2.2295	2.9004	2.4164	3.2160	4.2451	4.3793	4.5355	5.1924	4.7708	3.0857
H3	1.0969	1.7789		2.0659	2.2054	2.3740	3.0279	3.0128	4.0066	4.1834	4.7027	4.9518	4.2614	2.9120
O4	1.4493	2.0641	2.0659		2.4090	3.2437	3.0804	2.2786	3.3111	2.4120	2.6945	3.3424	2.7096	1.3767
C5	1.5493	2.2295	2.2054	2.4090		1.0971	1.1001	1.5118	2.3101	3.8017	4.3485	4.2048	4.3776	2.3273
H6	2.2022	2.9004	2.3740	3.2437	1.0971		1.7636	2.1946	2.7195	4.5740	5.2608	4.8868	5.0173	3.1463
H7	2.2126	2.4164	3.0279	3.0804	1.1001	1.7636		2.1778	2.7513	4.4323	4.7955	4.7760	5.1629	3.0262
C8	2.3610	3.2160	3.0128	2.2786	1.5118	2.1946	2.1778		1.0821	2.5786	3.2766	2.7631	3.2785	1.3375
H9	3.4166	4.2451	4.0066	3.3111	2.3101	2.7195	2.7513	1.0821		2.9607	3.7087	2.7216	3.7138	2.1539
C10	3.6550	4.3793	4.1834	2.4120	3.8017	4.5740	4.4323	2.5786	2.9607		1.0969	1.0930	1.0968	1.4911
H11	4.0431	4.5355	4.7027	2.6945	4.3485	5.2608	4.7955	3.2766	3.7087	1.0969		1.7798	1.7647	2.1387
H12	4.4109	5.1924	4.9518	3.3424	4.2048	4.8868	4.7760	2.7631	2.7216	1.0930	1.7798		1.7808	2.1387
H13	3.9913	4.7708	4.2614	2.7096	4.3776	5.0173	5.1629	3.2785	3.7138	1.0968	1.7647	1.7808		2.1415
C14	2.2738	3.0857	2.9120	1.3767	2.3273	3.1463	3.0262	1.3375	2.1539	1.4911	2.1387	2.1387	2.1415

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C14	107.112	C1	C5	H6	111.493
C1	C5	H7	112.149	C1	C5	C8	100.932
H2	C1	H3	108.622	H2	C1	O4	107.723
H2	C1	C5	113.945	H3	C1	O4	107.656
H3	C1	C5	111.767	O4	C1	C5	106.859
O4	C14	C8	114.163	O4	C14	C10	114.447
C5	C8	H9	125.074	C5	C8	C14	109.376
H6	C5	H7	106.769	H6	C5	C8	113.578
H7	C5	C8	112.021	C8	C14	C10	131.386
H9	C8	C14	125.466	H11	C10	H12	108.724
H11	C10	H13	107.106	H11	C10	C14	110.538
H12	C10	H13	108.825	H12	C10	C14	110.779
H13	C10	C14	110.764

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

using model chemistry: B3LYP/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	CHELPG	ESP
1	C	-0.034	0.034	0.011
2	H	0.149	0.047	0.065
3	H	0.145	0.042	0.058
4	O	-0.504	-0.326	-0.316
5	C	-0.323	0.250	0.095
6	H	0.146	-0.038	0.009
7	H	0.147	-0.034	0.013
8	C	-0.234	-0.439	-0.395
9	H	0.124	0.142	0.140
10	C	-0.519	-0.415	-0.647
11	H	0.169	0.125	0.187
12	H	0.161	0.120	0.179
13	H	0.168	0.124	0.184
14	C	0.406	0.366	0.417

	x	y	z	Total
	-0.398	0.678	0.109	0.794
CHELPG	-0.379	0.657	0.108	0.766
AIM
ESP	-0.397	0.642	0.102	0.762

	x	y	z
x	9.646	-0.556	0.027
y	-0.556	8.204	0.005
z	0.027	0.005	5.693

<r²>	156.691
(<r²>)^1/2	12.518

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

using model chemistry: B3LYP/6-31G*

States and conformations

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