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

Glycine II   HF/6-311+G(d,p) structure

     0  1
 C
 O,1,B1
 O,1,B2,2,A1
 H,3,B3,1,A2,2,D1,0
 C,1,B4,2,A3,3,D2,0
 H,5,B5,1,A4,2,D3,0
 H,5,B6,1,A5,2,D4,0
 N,5,B7,1,A6,2,D5,0
 H,8,B8,5,A7,1,D6,0
 H,8,B9,5,A8,1,D7,0
      Variables:
 B1=1.18012899
 B2=1.31633784
 B3=0.95002861
 B4=1.527006
 B5=1.08356276
 B6=1.08356276
 B7=1.45503706
 B8=0.99751638
 B9=0.99751638
 A1=122.90519393
 A2=108.59153431
 A3=121.54440789
 A4=106.44263982
 A5=106.44263982
 A6=112.80313448
 A7=112.7833575
 A8=112.7833575
 D1=180.
 D2=180.
 D3=-56.78247314
 D4=56.78247314
 D5=180.
 D6=118.42383487
 D7=-118.42383487
 
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# B3PW91/6-311+G(df,pd) prop scf=tight

Glycine II   HF/6-311++G(3df,3pd) structure

     0  1
 C
 O,1,B1
 O,1,B2,2,A1
 H,3,B3,1,A2,2,D1,0
 C,1,B4,2,A3,3,D2,0
 H,5,B5,1,A4,2,D3,0
 H,5,B6,1,A5,2,D4,0
 N,5,B7,1,A6,2,D5,0
 H,8,B8,5,A7,1,D6,0
 H,8,B9,5,A8,1,D7,0
      Variables:
 B1=1.17812175
 B2=1.31382314
 B3=0.94853924
 B4=1.52517694
 B5=1.08115124
 B6=1.08115124
 B7=1.45267637
 B8=0.99532471
 B9=0.99532471
 A1=122.79889868
 A2=108.62593499
 A3=121.58788328
 A4=106.34719972
 A5=106.34719972
 A6=113.06384027
 A7=112.74057007
 A8=112.74057007
 D1=180.
 D2=180.
 D3=-56.71027943
 D4=56.71027943
 D5=180.
 D6=118.42901345
 D7=-118.42901345
 
Glycine_II_zm.html
Last modified: 23 Feb 2006