|
|
|
|
|
|
|
|
|
Azetidine B3P86/6-31G(2d,2p) opt structure
C
C,1,B1
C,2,B2,1,A1
H,1,B3,2,A2,3,D1,0
H,1,B4,2,A3,3,D2,0
H,1,B5,2,A4,3,D3,0
H,2,B6,1,A5,3,D4,0
H,2,B7,1,A6,3,D5,0
H,3,B8,2,A7,1,D6,0
H,3,B9,2,A8,1,D7,0
N,1,B10,2,A9,3,D8,0
Variables:
B1=1.54102513
B2=1.54102513
B3=2.11433908
B4=1.0988015
B5=1.09381431
B6=1.08910886
B7=1.09027453
B8=1.0988015
B9=1.09381431
B10=1.47683076
A1=85.68344786
A2=107.44668638
A3=111.73627705
A4=118.00020228
A5=117.70671694
A6=112.28616309
A7=111.73627705
A8=118.00020228
A9=88.76243082
D1=-0.5954225
D2=97.15471261
D3=-135.99731249
D4=-119.14460945
D5=112.33851308
D6=-97.15471261
D7=135.99731249
D8=-18.58246526
|
|
|
|
|
|
|
|
--------------------------------------------------------
|
|
|
|
|
|
|
|
Azetidine B3P86/6-31G(3d,3p) opt structure
C
C,1,B1
C,2,B2,1,A1
H,1,B3,2,A2,3,D1,0
H,1,B4,2,A3,3,D2,0
H,1,B5,2,A4,3,D3,0
H,2,B6,1,A5,3,D4,0
H,2,B7,1,A6,3,D5,0
H,3,B8,2,A7,1,D6,0
H,3,B9,2,A8,1,D7,0
N,1,B10,2,A9,3,D8,0
Variables:
B1=1.53939492
B2=1.53939492
B3=2.11925155
B4=1.09889233
B5=1.09384326
B6=1.08975885
B7=1.09069669
B8=1.09889233
B9=1.09384326
B10=1.4790289
A1=85.81155631
A2=107.45222773
A3=111.78413166
A4=118.00042102
A5=117.61678691
A6=112.3227073
A7=111.78413166
A8=118.00042102
A9=88.76749113
D1=-0.74560418
D2=96.91804363
D3=-136.05380456
D4=-119.09433931
D5=112.43429349
D6=-96.91804363
D7=136.05380456
D8=-18.6288958
|
|
|
|
|
|
|
|
|
azetidine_zm.html |
|
|
|
Last modified: 4 Dec 2011 |
|
|
|
|
|