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Experimental data for CH2CHCONH2 (Acrylamide)

22 02 02 11 45
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
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation -130.20 1.70 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   1.70 kJ mol-1 webbook
Entropy (298.15K) entropy     J K-1 mol-1  
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity     kJ mol-1  
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
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

vibrational zero-point energy: 16997.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CH2CHCONH2 (Acrylamide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.35801 0.14072 0.10109 2000Mar/Mol:69

Calculated rotational constants for CH2CHCONH2 (Acrylamide).
Product of moments of inertia moments of inertia
940609.9amu3Å6   4.3070262805485E-114gm3 cm6
Geometric Data
picture of Acrylamide

Point Group C1


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for CH2CHCONH2 (Acrylamide).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 3
H-N 2
C-C 1
C=C 1
C-N 1
C=O 1

Connectivity
Atom 1 Atom 2
C1 C2
C1 C5
C1 H6
C2 N3
C2 O4
N3 H7
N3 H8
C5 H9
C5 H10
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.500   10.000   webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
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
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for CH2CHCONH2 (Acrylamide).
Electric quadrupole moment quadrupole
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

Calculated electric quadrupole moments for CH2CHCONH2 (Acrylamide).

References
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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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