Methamphetamine, gag', optimized structures



 




 C
 C,1,B1
 C,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 C,4,B4,3,A3,2,D2,0
 C,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
 C,13,B15,12,A14,6,D13,0
 H,13,B16,12,A15,6,D14,0
 H,16,B17,13,A16,12,D15,0
 H,16,B18,13,A17,12,D16,0
 H,16,B19,13,A18,12,D17,0
 N,13,B20,12,A19,6,D18,0
 H,21,B21,13,A20,12,D19,0
 C,21,B22,13,A21,12,D20,0
 H,23,B23,21,A22,13,D21,0
 H,23,B24,21,A23,13,D22,0
 H,23,B25,21,A24,13,D23,0



 


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


 B1=1.390815
 B2=1.3935932
 B3=1.39143605
 B4=1.39337535
 B5=1.39968055
 B6=1.08742816
 B7=1.08608735
 B8=1.08573505
 B9=1.08605791
 B10=1.08707
 B11=1.50669998
 B12=1.5375847
 B13=1.09595915
 B14=1.09592634
 B15=1.52440675
 B16=1.11006473
 B17=1.09325487
 B18=1.09447496
 B19=1.0942652
 B20=1.45615303
 B21=1.01642257
 B22=1.45129237
 B23=1.09336848
 B24=1.09440679
 B25=1.10551473
 A1=120.14467538
 A2=119.53795942
 A3=120.12256778
 A4=120.99315752
 A5=119.23760442
 A6=119.81584859
 A7=120.20878423
 A8=120.11242986
 A9=119.91634314
 A10=120.6100818
 A11=113.6991215
 A12=109.61845445
 A13=109.95818159
 A14=110.21481897
 A15=107.50692455
 A16=111.7840529
 A17=110.05800119
 A18=110.65336987
 A19=109.02742718
 A20=107.95571207
 A21=114.4782196
 A22=109.26161124
 A23=110.60856262
 A24=114.15719614
 D1=-0.02340866
 D2=-0.02245085
 D3=0.03121074
 D4=-179.62417409
 D5=-179.68020017
 D6=-179.78354459
 D7=-179.74966331
 D8=-179.61555772
 D9=-178.57620151
 D10=77.94760687
 D11=-43.16398547
 D12=-160.83472082
 D13=-176.40243572
 D14=-58.92461925
 D15=176.71898517
 D16=-63.21469996
 D17=56.99392657
 D18=61.81877362
 D19=-47.52419131
 D20=-168.60478042
 D21=170.90938333
 D22=-71.50991604
 D23=49.85515047

 B1=1.38877214
 B2=1.39138223
 B3=1.38916459
 B4=1.39151411
 B5=1.39752849
 B6=1.08664987
 B7=1.08524259
 B8=1.08485605
 B9=1.08519695
 B10=1.08634545
 B11=1.50463501
 B12=1.53490993
 B13=1.09508865
 B14=1.09519696
 B15=1.5223896
 B16=1.10840802
 B17=1.09239859
 B18=1.09385449
 B19=1.09343435
 B20=1.45681655
 B21=1.01544978
 B22=1.4514368
 B23=1.09231114
 B24=1.09332108
 B25=1.10391537
 A1=120.13426135
 A2=119.55336881
 A3=120.1212784
 A4=120.99720317
 A5=119.27531267
 A6=119.8288896
 A7=120.20154775
 A8=120.09710059
 A9=119.88195741
 A10=120.61638318
 A11=113.53661746
 A12=109.62193418
 A13=109.86423655
 A14=110.3473336
 A15=107.56517912
 A16=111.77593096
 A17=110.21438529
 A18=110.62672831
 A19=109.06125515
 A20=108.13383953
 A21=114.3870978
 A22=109.29817748
 A23=110.61067189
 A24=113.84628427
 D1=-0.10588698
 D2=0.0402653
 D3=0.03386932
 D4=-179.44570566
 D5=-179.68225239
 D6=-179.82748369
 D7=-179.70390291
 D8=-179.53912729
 D9=-178.51785469
 D10=78.08520669
 D11=-42.92748536
 D12=-160.56487682
 D13=-176.74065591
 D14=-58.99499623
 D15=176.56001096
 D16=-63.26237988
 D17=56.9282338
 D18=61.3926973
 D19=-46.8793822
 D20=-168.18867628
 D21=170.47105851
 D22=-71.83821738
 D23=49.51291977


 



 




 
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Last modified: 1 Oct 2013