Piperazine, ae B3P86/6-31G(3d,3p) structure
0 1
C
C,1,B1
N,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
N,5,B5,4,A4,3,D3,0
H,6,B6,5,A5,4,D4,0
H,1,B7,6,A6,5,D5,0
H,1,B8,6,A7,5,D6,0
H,2,B9,1,A8,6,D7,0
H,2,B10,1,A9,6,D8,0
H,4,B11,3,A10,2,D9,0
H,4,B12,3,A11,2,D10,0
H,5,B13,4,A12,3,D11,0
H,5,B14,4,A13,3,D12,0
H,3,B15,2,A14,1,D13,0
Variables:
B1=1.524854
B2=1.45969258
B3=1.45969258
B4=1.524854
B5=1.45636683
B6=1.01311825
B7=1.09467221
B8=1.1077516
B9=1.09632853
B10=1.09392656
B11=1.09632853
B12=1.09392656
B13=1.09467221
B14=1.1077516
B15=1.01698229
A1=113.28338709
A2=111.1535121
A3=113.28338709
A4=108.80165234
A5=110.26067472
A6=108.99745732
A7=112.4503277
A8=108.7502659
A9=110.4843399
A10=107.81973264
A11=108.77829235
A12=110.37694309
A13=108.68150871
A14=108.83651482
D1=-50.91800929
D2=50.91800929
D3=-55.39592846
D4=-177.02932699
D5=179.28006634
D6=60.14266868
D7=-64.46553729
D8=177.73034516
D9=-69.47332235
D10=174.19652075
D11=-174.95303905
D12=67.35317135
D13=68.93573643
Piperazine, ae MP2/6-311+G(2d,2p) structure
0 1
C
C,1,B1
N,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
N,5,B5,4,A4,3,D3,0
H,6,B6,5,A5,4,D4,0
H,1,B7,6,A6,5,D5,0
H,1,B8,6,A7,5,D6,0
H,2,B9,1,A8,6,D7,0
H,2,B10,1,A9,6,D8,0
H,4,B11,3,A10,2,D9,0
H,4,B12,3,A11,2,D10,0
H,5,B13,4,A12,3,D11,0
H,5,B14,4,A13,3,D12,0
H,3,B15,2,A14,1,D13,0
Variables:
B1=1.52349751
B2=1.46555506
B3=1.46555506
B4=1.52349751
B5=1.46289998
B6=1.01018519
B7=1.08868593
B8=1.10038713
B9=1.08969472
B10=1.08813983
B11=1.08969472
B12=1.08813983
B13=1.08868593
B14=1.10038713
B15=1.01325321
A1=113.07203346
A2=110.75984012
A3=113.07203346
A4=108.52019165
A5=110.11162515
A6=108.96978804
A7=112.14013364
A8=108.69265434
A9=110.55636702
A10=107.61270542
A11=108.67701287
A12=110.41392257
A13=108.69210887
A14=108.91288265
D1=-51.58969847
D2=51.58969847
D3=-56.40925522
D4=-176.73572487
D5=178.38254574
D6=58.73441259
D7=-63.01818481
D8=178.51489094
D9=-68.45758457
D10=174.74161677
D11=-175.78074089
D12=65.79395399
D13=68.16548104