N-Ethyl-1,2-Azaborine optimized structures



 




B
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
N,1,B5,2,A4,3,D3,0
H,1,B6,6,A5,5,D4,0
H,2,B7,1,A6,6,D5,0
H,3,B8,2,A7,1,D6,0
H,4,B9,3,A8,2,D7,0
H,5,B10,4,A9,3,D8,0
C,6,B11,1,A10,2,D9,0
C,12,B12,6,A11,1,D10,0
H,12,B13,6,A12,1,D11,0
H,12,B14,6,A13,1,D12,0
H,13,B15,12,A14,6,D13,0
H,13,B16,12,A15,6,D14,0
H,13,B17,12,A16,6,D15,0



 


MP2/6-31+G(d,p)
B3P86/6-31G(3d,3p)

B1=1.51161048
B2=1.38483018
B3=1.41709637
B4=1.37610954
B5=1.44312477
B6=1.19093328
B7=1.08468569
B8=1.08600788
B9=1.08180219
B10=1.08445228
B11=1.47208591
B12=1.52237426
B13=1.08814728
B14=1.09205387
B15=1.09072053
B16=1.08940686
B17=1.0898347
A1=119.30014658
A2=120.97980028
A3=120.47802826
A4=115.63897793
A5=117.4677176
A6=122.96206574
A7=120.92489237
A8=120.97298741
A9=121.63636154
A10=121.44139784
A11=111.68269141
A12=107.1654261
A13=108.35948665
A14=110.31799937
A15=110.12728921
A16=110.86416176
D1=-0.06550142
D2=0.19456556
D3=-0.03539391
D4=179.99347748
D5=-179.91800665
D6=-179.82157347
D7=-179.32458015
D8=-179.58763876
D9=-176.5023241
D10=95.51895142
D11=-25.81956809
D12=-142.15204797
D13=-179.90064308
D14=-60.00835423
D15=59.98361818
B1=1.50466901
B2=1.37255007
B3=1.41485757
B4=1.36505936
B5=1.43624257
B6=1.19505708
B7=1.0864918
B8=1.08834284
B9=1.08321667
B10=1.08625511
B11=1.46472937
B12=1.52052465
B13=1.09117873
B14=1.09505506
B15=1.09317204
B16=1.09258257
B17=1.09338189
A1=118.89747635
A2=121.25327467
A3=120.24447743
A4=116.10170259
A5=117.17041798
A6=122.94551318
A7=120.94753945
A8=120.87314783
A9=121.50147349
A10=121.53083723
A11=112.40257269
A12=107.37668491
A13=108.63409353
A14=110.48100162
A15=110.55382873
A16=111.19500418
D1=0.05251634
D2=0.0816559
D3=-0.03357169
D4=-179.94298381
D5=-179.80410042
D6=-179.70507972
D7=-179.50118471
D8=-179.6601074
D9=-177.65083488
D10=94.55119178
D11=-26.94293573
D12=-142.79280272
D13=-179.85957797
D14=-59.91434723
D15=60.10091429


 



 




 
NEthyl12Azaborine_zm.html

 
Last modified: 7 Oct 2013