Species
|
AM1
|
RHF/6-31G(d)
|
NICS
|
Dihedral angle
(o)a
|
1
|
155.3
|
b
|
-
|
8
|
2
|
147.1
|
-191.4899728
|
2.1
|
-
|
3
|
c
|
c
|
-
|
-
|
4
|
57.3
|
-230.0200
|
-9.8
|
-
|
5
|
95.7
|
-268.4477d
|
-6.5
|
51
|
6
|
117.0
|
-268.4241
|
-7.0
|
-
|
8
|
279.1
|
-306.6502
|
-5.6
|
65
|
9
|
575.9e
|
-344.6697
|
-3.3
|
86
|
10
|
96.8
|
-383.7313
|
-5.1
|
87
|
11
|
173.6
|
-347.4759f
|
-14.2
|
41
|
12
|
200.7
|
-420.9538
|
-4.7
|
37
|
13
|
178.5
|
-420.9954
|
-14.9
|
-
|
14
|
273.8
|
-963.7914
|
-10.9
|
27
|
15
|
72.9
|
-1415.9675
|
-0.4g
|
75
|
16
|
140.0
|
-344.1344
|
-3.3
|
67
|
17
|
229.2
|
-304.9946
|
-11.1
|
53
|
18
|
138.7
|
-306.2419
|
-2.1
|
50
|
19
|
175.5
|
-344.0594
|
+0.3
|
50
|
20ah
|
182.2
|
-422.0950
|
-5.7
|
65
|
20bh
|
181.0
|
-499.0069
|
+0.3
|
66
|
20h
|
183.4
|
-575.9171
|
-2.2
|
71
|