# B3PW91/6-311+G(df,pd) prop scf=tight

T2t-N-Methyl ethylenediamine

0 1
 C
 H,1,B1
 H,1,B2,2,A1
 H,1,B3,2,A2,3,D1,0
 N,1,B4,2,A3,4,D2,0
 H,5,B5,1,A4,2,D3,0
 C,5,B6,1,A5,2,D4,0
 H,7,B7,5,A6,1,D5,0
 H,7,B8,5,A7,1,D6,0
 C,7,B9,5,A8,1,D7,0
 H,10,B10,7,A9,5,D8,0
 H,10,B11,7,A10,5,D9,0
 N,10,B12,7,A11,5,D10,0
 H,13,B13,10,A12,7,D11,0
 H,13,B14,10,A13,7,D12,0









MP2/6-311++G(d,p) MP2/6-311+G(3df,3pd)

 B1=1.0928841
 B2=1.10252533
 B3=1.09364025
 B4=1.46082008
 B5=1.01733312
 B6=1.46242345
 B7=1.10416134
 B8=1.0955686
 B9=1.52132081
 B10=1.0950388
 B11=1.10395701
 B12=1.46230793
 B13=1.01614526
 B14=1.01497218
 A1=108.62408085
 A2=108.07164347
 A3=109.57227238
 A4=108.94694428
 A5=112.33676346
 A6=112.52948746
 A7=107.71428085
 A8=110.02623985
 A9=109.11333177
 A10=108.42398705
 A11=109.09798588
 A12=108.30255889
 A13=110.91256171
 D1=-117.03880828
 D2=-118.55131444
 D3=-55.64854477
 D4=-175.5334377
 D5=63.7463689
 D6=-55.11197971
 D7=-173.24447478
 D8=-176.41094946
 D9=-59.82850206
 D10=64.68061391
 D11=-53.68312788
 D12=-171.80958265
 B1=1.08781008
 B2=1.09759587
 B3=1.08891004
 B4=1.45592742
 B5=1.01391725
 B6=1.4577091
 B7=1.09934871
 B8=1.09145991
 B9=1.51584505
 B10=1.09015857
 B11=1.09895316
 B12=1.45841013
 B13=1.01352843
 B14=1.0116654
 A1=108.61337063
 A2=108.04007244
 A3=109.7489604
 A4=109.00083307
 A5=112.1519374
 A6=112.43072961
 A7=107.70204334
 A8=109.98677642
 A9=109.22316433
 A10=108.49934587
 A11=109.06725488
 A12=108.43759741
 A13=111.16690063
 D1=-116.82783612
 D2=-118.67813286
 D3=-55.34523531
 D4=-175.44932289
 D5=62.17956907
 D6=-56.5255933
 D7=-174.8436746
 D8=-176.29917642
 D9=-59.69802951
 D10=64.71910686
 D11=-53.69591103
 D12=-171.69109294


 



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# B3PW91/6-311+G(df,pd) prop scf=tight
 
T1-N-Methyl ethylenediamine
 
0 1
 C
 H,1,B1
 H,1,B2,2,A1
 H,1,B3,2,A2,3,D1,0
 N,1,B4,2,A3,4,D2,0
 H,5,B5,1,A4,2,D3,0
 C,5,B6,1,A5,2,D4,0
 H,7,B7,5,A6,1,D5,0
 H,7,B8,5,A7,1,D6,0
 C,7,B9,5,A8,1,D7,0
 H,10,B10,7,A9,5,D8,0
 H,10,B11,7,A10,5,D9,0
 N,10,B12,7,A11,5,D10,0
 H,13,B13,10,A12,7,D11,0
 H,13,B14,10,A13,7,D12,0










MP2/6-311++G(d,p) MP2/6-311+G(3df,3pd)

 B1=1.0929868
 B2=1.09476605
 B3=1.10383734
 B4=1.4571917
 B5=1.01663907
 B6=1.45372983
 B7=1.09701023
 B8=1.10882794
 B9=1.52214882
 B10=1.09983008
 B11=1.09384197
 B12=1.46965007
 B13=1.01619348
 B14=1.01477935
 A1=107.93323085
 A2=108.59038319
 A3=109.62944606
 A4=110.17199311
 A5=112.49479709
 A6=108.97644622
 A7=112.35662863
 A8=110.00233741
 A9=109.27813769
 A10=108.34978776
 A11=109.29983243
 A12=109.93648412
 A13=110.74832646
 D1=-116.65776511
 D2=-124.46112016
 D3=57.51763515
 D4=176.94024035
 D5=69.29558124
 D6=-49.1271026
 D7=-170.53338912
 D8=-172.03867629
 D9=-54.34747954
 D10=63.13450654
 D11=75.02072776
 D12=-167.14230911
 B1=1.08785674
 B2=1.08991084
 B3=1.09872557
 B4=1.45258947
 B5=1.01366415
 B6=1.44978751
 B7=1.09230674
 B8=1.10415848
 B9=1.51656027
 B10=1.09465035
 B11=1.08933388
 B12=1.46525965
 B13=1.01322343
 B14=1.01165952
 A1=107.88499352
 A2=108.55398441
 A3=109.75826078
 A4=110.15823506
 A5=112.327327
 A6=108.99340467
 A7=112.22834564
 A8=110.06498257
 A9=109.37832549
 A10=108.51541947
 A11=109.22898685
 A12=110.10918964
 A13=110.95230839
 D1=-116.46103749
 D2=-124.44386564
 D3=56.5909526
 D4=176.07616475
 D5=69.05802927
 D6=-49.20099188
 D7=-170.60223641
 D8=-172.24351723
 D9=-54.47853771
 D10=62.94229807
 D11=74.04479758
 D12=-168.1771501







 
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Last modified: 9 March 2014