Structure Data of Free Polyatomic Molecules
502
MW
C 4H 3N
1-Propynyl isocyanide
1-Isocyano-1-propyne
θs
N≡C(4)
H–C(3)
Å
1.4557(16)
1.2159(109)
1.2059(19) a)
1.3057(106)
1.3157(16) a)
1.1754(13)
1.0903(14) b)
r0
C(3)–C(2)
C(2)≡C(1)
C(1)–N
N≡C(4)
H–C(3)
Å
1.4541(16)
1.2081(24)
1.3158(17)
1.1756(6)
1.0940 b)
θ0
rs
C(3)–C(2)
C(2)≡C(1)
C(1)–N
Atom
H
C(3)
C(2)
C(1)
N
C(4)
a
C3v
H 3C
deg
H–C(3)–C(2) 110.71(7) b)
deg
H–C(3)–C(2) 110.53(4)
zs [Å]
–2.9341 b)
–2.5486
–1.0929
0.1230
0.1130 a)
1.4287
2.6041
) From the double substitution method.
) Calculated using the assumption yH = 1.0198 Å.
b
Gripp, J., Guarnieri, A., Stahl, W., Lentz, D.: J. Mol. Struct. 526 (2000) 81.
Landolt-Börnstein
New Series II/28C
C
C
N
C