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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Experimental > One molecule all properties | |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/C3H6O/c4-3-1-2-3/h3-4H,1-2H2 | YOXHCYXIAVIFCZ-UHFFFAOYSA-N | OC1CC1 |
| State | Conformation |
|---|---|
| 1A | C1 |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Heat Capacity (298.15K) ![]() |
75.20 | J K-1 mol-1 | webbook |
| Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
|---|---|---|---|---|---|---|---|---|---|
| Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
| A | B | C | reference | comment |
|---|---|---|---|---|
| 0.55588 | 0.23054 | 0.19864 | 1978Mac/Nor:1365 |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 188193.1 | amu3Å6 | 8.61730978421062E-115 | gm3 cm6 | |
Point Group C1
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| Atom | x (Å) | y (Å) | z (Å) |
|---|
Bond descriptions
| Bond Type | Count |
|---|---|
| C-C | 3 |
| H-C | 5 |
| C-O | 1 |
| H-O | 1 |
| Atom 1 | Atom 2 |
|---|---|
| C1 | C2 |
| C1 | C3 |
| C1 | O4 |
| C1 | H5 |
| C2 | C3 |
| C2 | H6 |
| C2 | H7 |
| C3 | H8 |
| C3 | H9 |
| O4 | H10 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A |
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 9.100 | webbook |
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 1A | C1 | True | 0.480 | 1.120 | 0.810 | 1.460 | 1978Mac/Nor:1365 | ± 0.2 D | C1 | 3 | 5 |
| State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| xx | yy | zz | dipole | quadrupole | ||||||||
| 1 | 1 | 1A | C1 | True | C1 | 3 | 5 | |||||
| squib | reference | DOI |
|---|---|---|
| 1978Mac/Nor:1365 | JN MacDonald, D Norbury, J Sheridan "Microwave Spectrum, Dipole Moment and Internal Rotation Potential Function of gauche-Cyclopropanol" J CHEM SOC-FARADAY TRANS II 74, 1365-1375, 7, 1978 | 10.1039/f29787401365 |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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