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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 | |
| Other names |
|---|
| 2-Propenamide; Acrylamide; Acrylic amide; Akrylamid; Amid kyseliny akrylove; Ethylenecarboxamide; Propenamide; Vinyl amide; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5) | HRPVXLWXLXDGHG-UHFFFAOYSA-N | C=CC(N)=O | Acrylamide |
| State | Conformation |
|---|---|
| 1A | CS |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-130.20 | 1.70 | kJ mol-1 | webbook | |
Hfg(0K) ![]() |
1.70 | kJ mol-1 | webbook | ||
Entropy (298.15K) ![]() |
J K-1 mol-1 | ||||
Integrated Heat Capacity (0 to 298.15K) ![]() |
kJ mol-1 |
| Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
|---|---|---|---|---|---|---|---|---|---|
| Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
| 1 | A' | 3352 | 2001Sun/Puv:233 | ||||||
| 2 | A' | 3180 | 2001Sun/Puv:233 | ||||||
| 3 | A' | 3105 | 2001Sun/Puv:233 | ||||||
| 4 | A' | 3030 | 2001Sun/Puv:233 | ||||||
| 5 | A' | 3011 | 2001Sun/Puv:233 | ||||||
| 6 | A' | 1675 | 2001Sun/Puv:233 | ||||||
| 7 | A' | 1650 | 2001Sun/Puv:233 | ||||||
| 8 | A' | 1612 | 2001Sun/Puv:233 | ||||||
| 9 | A' | 1430 | 2001Sun/Puv:233 | ||||||
| 10 | A' | 1353 | 2001Sun/Puv:233 | ||||||
| 11 | A' | 1282 | 2001Sun/Puv:233 | ||||||
| 12 | A' | 1138 | 2001Sun/Puv:233 | ||||||
| 13 | A' | 1053 | 2001Sun/Puv:233 | ||||||
| 14 | A' | 831 | 2001Sun/Puv:233 | renumbered for comparisons | |||||
| 15 | A' | 626 | 2001Sun/Puv:233 | renumbered for comparisons | |||||
| 16 | A' | 510 | 2001Sun/Puv:233 | renumbered for comparisons | |||||
| 17 | A' | 303 | 2001Sun/Puv:233 | renumbered for comparisons | |||||
| 18 | A" | 991 | 2001Sun/Puv:233 | renumbered for comparisons | |||||
| 19 | A" | 963 | 2001Sun/Puv:233 | renumbered for comparisons | |||||
| 20 | A" | 816 | 2001Sun/Puv:233 | renumbered for comparisons | |||||
| 21 | A" | 708 | 2001Sun/Puv:233 | renumbered for comparisons | |||||
| 22 | A" | 660 | 2001Sun/Puv:233 | renumbered for comparisons | |||||
| 23 | A" | 490 | 2001Sun/Puv:233 | renumbered for comparisons | |||||
| 24 | A" | 225 | 2001Sun/Puv:233 | renumbered for comparisons | |||||
| A | B | C | reference | comment |
|---|---|---|---|---|
| 0.35801 | 0.14072 | 0.10109 | 2000Mar/Mol:69 |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 940609.9 | amu3Å6 | 4.3070262805485E-114 | 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 |
|---|---|
| H-C | 3 |
| H-N | 2 |
| C-C | 1 |
| C=C | 1 |
| C-N | 1 |
| C=O | 1 |
| Atom 1 | Atom 2 |
|---|---|
| C1 | C2 |
| C1 | C5 |
| C1 | H6 |
| C2 | N3 |
| C2 | O4 |
| N3 | H7 |
| N3 | H8 |
| C5 | H9 |
| C5 | H10 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A |
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 9.500 | 10.000 | 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 | Cs | True | 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 | Cs | True | C1 | 3 | 5 | |||||
| squib | reference | DOI |
|---|---|---|
| 2000Mar/Mol:69 | Marstokk, K.; Mollendal, H.; Samdal, S. "Microwave spectrum, conformational equilibrium, 14N quadrupole coupling constants, dipole moment, vibrational frequencies and quantum chemical calculations for acrylamide." Journal of Molecular Structure." 524, 69-85 (2000) | 10.1016/S0022-2860(99)00362-2 |
| 2001Sun/Puv:233 | Sundaraganesan, Puviarasan, and Mohan. Vibrational spectra, assignments and normal coordinate calculation of acrylamide. Talanta. Vol. 54. pgs. 233-241. | 10.1016/S0039-9140(00)00585-3 |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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