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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 |
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α-Methyl acrylic amide; 2-Methylacrylamide; 2-Methylpropenamide; 2-Propenamide, 2-methyl-; Amid kyseliny methakrylove; Methacryamide; Methacrylamide; Methacrylic acid amide; Methacrylic amide; Methylacrylic amide; Mhoromer bm801; USAF rh-1; alpha-Methyl acrylic amide; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/C4H7NO/c1-3(2)4(5)6/h1H2,2H3,(H2,5,6) | FQPSGWSUVKBHSU-UHFFFAOYSA-N | CC(C(N)=O)=C | Methacrylamide |
State | Conformation |
---|---|
1A | C1 |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-157.70 | 2.10 | kJ mol-1 | webbook | |
Hfg(0K) ![]() |
2.10 | 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 |
A | B | C | reference | comment |
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Product of moments of inertia ![]() | ||||
---|---|---|---|---|
amu3Å6 | 0 | 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 | 5 |
H-N | 2 |
C-C | 2 |
C=C | 1 |
C-N | 1 |
C=O | 1 |
Atom 1 | Atom 2 |
---|---|
C1 | C2 |
C1 | H7 |
C1 | H8 |
C2 | C3 |
C2 | C4 |
C3 | O5 |
C3 | N6 |
C4 | H9 |
C4 | H10 |
C4 | H11 |
N6 | H12 |
N6 | H13 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A |
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 | 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 |
---|---|---|
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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