Structure Data of Free Polyatomic Molecules
796
C7H7NO
ED, ab initio
calculations
rg
C(1)–C(7)
C–C (ring) b)
C=O
C–N
C–H b)
N–H b)
Benzamide
C1
O
Å a)
1.511(5)
1.401(2)
1.225(3)
1.380(11)
1.112(7)
1.022 e)
θα
C–C=O
C–C–N
N–C=O
C(2)–C(1)–C(7)
C–C–C (ring)
C–C–H (ring)
C(7)–N–H(10)
C(7)–N–H(11)
τ 1 g)
τ 2 h)
deg a)
121.2(17)
117.8(16)
121.0 c)
118.2(17)
120.0 d)
120.0 d)
114.7 f)
118.9 f)
19(5)
171.1 f)
NH2
The skeleton of the amide group was assumed to be planar.
The nozzle temperature was 445 K.
a
) Three times the estimated standard errors.
) Average value.
c
) Dependent parameter.
d
) Assumed.
e
) Assumed at the value for acetamide.
f
) Assumed at the value from MP2/6-31G* calculations.
g
) C(2)–C(1)–C(7)=O torsional angle from the syn position.
h
) C(1)–C(7)–N–H(10) torsional angle from the syn position.
b
Takeuchi, H., Sato, M., Tsuji, T., Takashima, H., Egawa, T., Konaka, S.: J. Mol. Struct.
485-486 (1999) 175.
Landolt-Börnstein
New Series II/28D