1-asabicyclo[2.2.2.]octane
B3P86/6-31G(3d,3p) opt structure
0 1
N
C,1,B1
C,1,B2,2,A1
C,1,B3,2,A2,3,D1,0
C,2,B4,1,A3,3,D2,0
C,3,B5,1,A4,2,D3,0
C,4,B6,1,A5,2,D4,0
C,5,B7,2,A6,1,D5,0
H,2,B8,1,A7,3,D6,0
H,2,B9,1,A8,3,D7,0
H,3,B10,1,A9,2,D8,0
H,3,B11,1,A10,2,D9,0
H,4,B12,1,A11,2,D10,0
H,4,B13,1,A12,2,D11,0
H,5,B14,2,A13,1,D12,0
H,5,B15,2,A14,1,D13,0
H,6,B16,3,A15,1,D14,0
H,6,B17,3,A16,1,D15,0
H,7,B18,4,A17,1,D16,0
H,7,B19,4,A18,1,D17,0
H,8,B20,5,A19,2,D18,0
Variables:
B1=1.46189168
B2=1.46189168
B3=1.46189168
B4=1.55338668
B5=1.55338668
B6=1.55338668
B7=1.53258671
B8=1.09421597
B9=1.09421597
B10=1.09421597
B11=1.09421597
B12=1.09421597
B13=1.09421597
B14=1.0946935
B15=1.0946935
B16=1.0946935
B17=1.0946935
B18=1.0946935
B19=1.0946935
B20=1.09381136
A1=109.39687277
A2=109.39687277
A3=111.80048162
A4=111.80048162
A5=111.80048162
A6=107.89602423
A7=107.87606277
A8=107.87606277
A9=107.87606277
A10=107.87606277
A11=107.87606277
A12=107.87606277
A13=111.06696442
A14=111.06696442
A15=111.06696442
A16=111.06696442
A17=111.06696442
A18=111.06696442
A19=110.15103928
D1=119.81834364
D2=-59.90917182
D3=59.90917182
D4=-59.90917182
D5=0.
D6=177.68827183
D7=62.49338453
D8=-62.49338453
D9=-177.68827183
D10=177.68827183
D11=62.49338453
D12=-120.62246272
D13=120.62246272
D14=-120.62246272
D15=120.62246272
D16=-120.62246272
D17=120.62246272
D18=180.
Quinuclidine Heavy atom rs Consalvo & Stahl 1998
with XCH geometry given by MP2/6-31G(p,d) popt
CH bond lengths = 1.001 x r(MP2)
0 1
C
C 1 B1
C 1 B2 2 A1
C 1 B3 3 A2 2 D1
C 2 B4 1 A3 4 D2
C 3 B5 1 A4 4 D3
C 4 B6 1 A5 3 D4
N 7 B7 4 A6 1 D5
H 1 B8 4 A7 7 D6
H 2 B9 1 A8 4 D7
H 2 B10 1 A9 4 D8
H 3 B11 1 A10 4 D9
H 3 B12 1 A11 4 D10
H 4 B13 1 A12 3 D11
H 4 B14 1 A13 3 D12
H 5 B15 2 A14 1 D13
H 5 B16 2 A15 1 D14
H 6 B17 3 A16 1 D15
H 6 B18 3 A17 1 D16
H 7 B19 4 A18 1 D17
H 7 B20 4 A19 1 D18
B1 1.52900424
B2 1.52900424
B3 1.52900424
B4 1.55199567
B5 1.55199567
B6 1.55199567
B7 1.46600020
B8 1.09260000
B9 1.09380000
B10 1.09380000
B11 1.09380000
B12 1.09380000
B13 1.09380000
B14 1.09380000
B15 1.09280000
B16 1.09280000
B17 1.09280000
B18 1.09280000
B19 1.09280000
B20 1.09280000
A1 108.59127617
A2 108.59127617
A3 108.31985455
A4 108.31985455
A5 108.31985455
A6 111.85014519
A7 110.33744714
A8 109.82653381
A9 109.82653381
A10 109.82653381
A11 109.82653381
A12 109.82653381
A13 109.82653381
A14 111.14555316
A15 111.14555316
A16 111.14555316
A17 111.14555316
A18 111.14555316
A19 111.14555316
D1 117.90649372
D2 -58.95324686
D3 58.95324686
D4 -58.95324686
D5 0.00000000
D6 180.00000000
D7 179.71387230
D8 62.37963397
D9 -62.37963397
D10 -179.71387230
D11 179.71387230
D12 62.37963397
D13 -120.28728191
D14 120.28728191
D15 -120.28728191
D16 120.28728191
D17 -120.28728191
D18 120.28728191
