128
M. M. Kabanda and K. P. Otukile
Table 2
(continued)
Structure
C1–O2
C4–Cl5
C1–O3
C1–C4
C8–N10
C8–S7
S7–C4
N10–C1
N10–H11
N9–H13
MP2/6-31+G(d,p)
RC
1.227
1.766
1.334
1.515
1.348
1.677
–
–
1.018
1.009
Trans1
1.220
2.417
1.357
1.489
1.344
1.693
2.174
–
1.009
1.008
Inter1
1.227
5.498
1.350
1.506
1.370
1.778
1.821
3.288
1.016
1.775
Tran1b
1.222
–
1.362
1.501
1.387
1.784
1.826
3.504
1.012
1.022
Inte1b
1.223
–
1.352
1.511
1.399
1.778
1.810
2.939
1.012
1.023
Trans1c
1.343
–
1.491
1.518
1.446
1.764
1.819
1.510
1.306
1.021
Prod-2
1.234
–
3.270
1.516
1.406
1.768
1.817
1.368
3.829
1.021