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	-270.582341
Energy at 298.15K	-270.591472
HF Energy	-270.582341
Nuclear repulsion energy	237.313357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3251	3129	5.94
2	A	3147	3029	17.59
3	A	3130	3013	35.73
4	A	3104	2987	14.01
5	A	3075	2960	45.47
6	A	3046	2931	41.48
7	A	3045	2931	33.60
8	A	3011	2899	58.00
9	A	1721	1656	61.03
10	A	1533	1475	0.33
11	A	1511	1454	0.53
12	A	1506	1449	6.43
13	A	1491	1435	7.49
14	A	1428	1374	13.83
15	A	1403	1350	10.84
16	A	1327	1277	9.84
17	A	1270	1223	35.90
18	A	1253	1206	14.78
19	A	1208	1163	14.71
20	A	1199	1154	44.41
21	A	1082	1041	0.29
22	A	1059	1019	2.44
23	A	1036	997	20.74
24	A	1021	982	25.38
25	A	972	936	23.55
26	A	936	901	17.63
27	A	907	873	26.96
28	A	854	822	6.50
29	A	725	698	38.67
30	A	680	655	1.25
31	A	624	601	1.05
32	A	550	529	0.69
33	A	328	316	2.77
34	A	225	217	8.32
35	A	170	163	2.66
36	A	130	125	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	-1.363	-0.826	0.060
H2	-1.875	-1.380	-0.731
H3	-1.696	-1.210	1.031
O4	0.053	-1.094	-0.059
C5	-1.545	0.714	-0.047
H6	-2.168	1.103	0.766
H7	-2.022	1.010	-0.990
C8	-0.105	1.180	0.032
H9	0.211	2.214	0.065
C10	2.200	0.004	0.006
H11	2.548	-0.513	-0.895
H12	2.654	0.996	0.044
H13	2.539	-0.577	0.871
C14	0.710	0.112	0.001

	C1	H2	H3	O4	C5	H6	H7	C8	H9	C10	H11	H12	H13	C14
C1		1.0931	1.0961	1.4464	1.5540	2.2061	2.2154	2.3674	3.4231	3.6586	4.0380	4.4109	3.9928	2.2761
H2	1.0931		1.7790	2.0622	2.2279	2.9142	2.4092	3.2045	4.2313	4.3664	4.5105	5.1731	4.7636	3.0735
H3	1.0961	1.7790		2.0643	2.2102	2.3751	3.0200	3.0393	4.0364	4.2071	4.7122	4.9761	4.2845	2.9321
O4	1.4464	2.0622	2.0643		2.4127	3.2313	3.0986	2.2807	3.3136	2.4117	2.6943	3.3378	2.7034	1.3745
C5	1.5540	2.2279	2.2102	2.4127		1.0960	1.0983	1.5148	2.3119	3.8115	4.3559	4.2091	4.3797	2.3339
H6	2.2061	2.9142	2.3751	3.2313	1.0960		1.7650	2.1911	2.7183	4.5679	5.2548	4.8774	4.9989	3.1387
H7	2.2154	2.4092	3.0200	3.0986	1.0983	1.7650		2.1791	2.7476	4.4532	4.8182	4.7893	5.1754	3.0418
C8	2.3674	3.2045	3.0393	2.2807	1.5148	2.1911	2.1791		1.0820	2.5878	3.2809	2.7655	3.2834	1.3434
H9	3.4231	4.2313	4.0364	3.3136	2.3119	2.7183	2.7476	1.0820		2.9735	3.7170	2.7298	3.7225	2.1608
C10	3.6586	4.3664	4.2071	2.4117	3.8115	4.5679	4.4532	2.5878	2.9735		1.0956	1.0916	1.0955	1.4938
H11	4.0380	4.5105	4.7122	2.6943	4.3559	5.2548	4.8182	3.2809	3.7170	1.0956		1.7801	1.7669	2.1381
H12	4.4109	5.1731	4.9761	3.3378	4.2091	4.8774	4.7893	2.7655	2.7298	1.0916	1.7801		1.7809	2.1359
H13	3.9928	4.7636	4.2845	2.7034	4.3797	4.9989	5.1754	3.2834	3.7225	1.0955	1.7669	1.7809		2.1393
C14	2.2761	3.0735	2.9321	1.3745	2.3339	3.1387	3.0418	1.3434	2.1608	1.4938	2.1381	2.1359	2.1393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C14	107.560	C1	C5	H6	111.539
C1	C5	H7	112.145	C1	C5	C8	100.957
H2	C1	H3	108.705	H2	C1	O4	107.788
H2	C1	C5	113.480	H3	C1	O4	107.774
H3	C1	C5	111.860	O4	C1	C5	106.994
O4	C14	C8	114.094	O4	C14	C10	114.390
C5	C8	H9	124.984	C5	C8	C14	109.336
H6	C5	H7	107.101	H6	C5	C8	113.148
H7	C5	C8	112.022	C8	C14	C10	131.513
H9	C8	C14	125.630	H11	C10	H12	108.949
H11	C10	H13	107.492	H11	C10	C14	110.374
H12	C10	H13	109.032	H12	C10	C14	110.443
H13	C10	C14	110.481

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

using model chemistry: TPSSh/6-31+G**

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	-0.010
2	H	0.150
3	H	0.149
4	O	-0.263
5	C	-0.489
6	H	0.158
7	H	0.161
8	C	0.251
9	H	0.148
10	C	-0.688
11	H	0.175
12	H	0.166
13	H	0.175
14	C	-0.083

	x	y	z	Total
	-0.497	0.742	0.125	0.902
CHELPG
AIM
ESP

	x	y	z
x	10.636	-0.622	0.007
y	-0.622	9.361	0.017
z	0.007	0.017	7.097

<r²>	156.982
(<r²>)^1/2	12.529

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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