Structure Data of Free Polyatomic Molecules
440
MW
C3H8N2O
r0
N(1)–C(2)
C(2)–C(1)
C(2)–C(3)
C(1)=O
C(1)–N(2)
Atom
N(1)
H [N(1)]
H [N(1)]
C(2)
H [C(2)]
C(3)
H [C(3)]
H [C(3)]
H [C(3)]
C(1)
O
N(2)
H [N(2)]
H [N(2)]
Alaninamide
Alanine amide
2-Aminopropanamide
Å
1.482(6)
1.528(8)
1.520(5)
1.258(30)
1.331(36)
a0 [Å]
1.455
2.450
1.258
0.701
0.719
1.266
0.664
2.301
1.248
–0.778
–1.618
–1.083
–0.319
–1.982
b0 [Å]
–1.042
–0.837
–1.604
0.232
0.695
1.228
2.141
1.487
0.796
–0.036
0.864
–1.150
–1.723
–1.187
C1
O
H 3C
θ0
deg
N(1)–C(2)–C(3)
109.7(2)
N(1)–C(2)–C(1)
109.3(16)
C(2)–C(1)=O
119.0(26)
C(2)–C(1)–N(2)
117.2(18)
N(1)–C(2)–C(1)–N(2) a)
21.0(30) b)
a
N(1)–C(2)–C(1)=O )
–167.4(30) b)
a
C(3)–C(2)–C(1)–N(2) ) –100.0(30) b)
NH2
NH2
c0 [Å]
0.307
0.344
1.131
0.392
1.392
–0.607
–0.599
–0.357
–1.614
0.119
0.377
–0.542
–0.870
–0.996
The observed spectra can be assigned to a conformation with an intramolecular hydrogen
bond from the amide to the amine.
a
) Dihedral angle.
) Uncertainties were not estimated in the original paper.
b
Lavrich, R.J., Farrar, J.O., Tubergen, M.J.: J. Phys. Chem. A 103 (1999) 4659.
Landolt-Börnstein
New Series II/28C