g-CH3-O-CH2CN.  MP2/aug-cc-pVTZ opt structure.
~re CC and CN bond lengths given in parentheses.
 
 C
 C,1,B1
 O,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 H,2,B4,1,A3,3,D2,0
 H,2,B5,1,A4,3,D3,0
 H,4,B6,3,A5,2,D4,0
 H,4,B7,3,A6,2,D5,0
 H,4,B8,3,A7,2,D6,0
 N,1,B9,2,A8,3,D7,0
      Variables:
 B1=1.47532508       (1.4753)
 B2=1.40403499
 B3=1.42216354
 B4=1.08796911
 B5=1.09569116
 B6=1.08522538
 B7=1.09261087
 B8=1.09378075
 B9=1.17087718       (1.1561)
 A1=112.2415034
 A2=111.84076321
 A3=108.91754229
 A4=108.14755461
 A5=106.55480684
 A6=111.10537737
 A7=110.6717701
 A8=178.57193144
 D1=64.97656974
 D2=-118.55642249
 D3=123.40663099
 D4=177.50624081
 D5=-63.2069423
 D6=58.41059877
 D7=-23.77921295
 
-------------------------------------------------------------------
 
g-CH3-O-CH2CN.  MP2/6-311+G(3df,3pd) opt structure.
~re CC and CN bond lengths given in parentheses.
 
 C
 C,1,B1
 O,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 H,2,B4,1,A3,3,D2,0
 H,2,B5,1,A4,3,D3,0
 H,4,B6,3,A5,2,D4,0
 H,4,B7,3,A6,2,D5,0
 H,4,B8,3,A7,2,D6,0
 N,1,B9,2,A8,3,D7,0
      Variables:
 B1=1.47571349       (1.4758)
 B2=1.39984297
 B3=1.41797714
 B4=1.08735833
 B5=1.09523919
 B6=1.0843286
 B7=1.09182793
 B8=1.09308923
 B9=1.16921825       (1.1560)
 A1=112.30476038
 A2=112.24000729
 A3=108.87229539
 A4=108.14266555
 A5=106.5810026
 A6=111.16340746
 A7=110.70911696
 A8=178.54973432
 D1=65.10902716
 D2=-118.57917099
 D3=123.44421082
 D4=177.41899562
 D5=-63.32156665
 D6=58.33455798
 D7=-21.13816811
 
-----------------------------------------------------------------
 
t-CH3-O-CH2CN.  MP2/aug-cc-pVTZ opt structure.
~re CC and CN bond lengths given in parentheses.
 
 C
 C,1,B1
 O,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 H,2,B4,1,A3,3,D2,0
 H,2,B5,1,A4,3,D3,0
 H,4,B6,3,A5,2,D4,0
 H,4,B7,3,A6,2,D5,0
 H,4,B8,3,A7,2,D6,0
 N,1,B9,3,A8,2,D7,0
      Variables:
 B1=1.46327137      (1.4638)
 B2=1.40745625
 B3=1.41897582
 B4=1.09618535
 B5=1.09618535
 B6=1.08525766
 B7=1.09387278
 B8=1.09387278
 B9=1.16977445      (1.1553)
 A1=108.77733474
 A2=110.17505927
 A3=108.76348183
 A4=108.76348183
 A5=106.77572664
 A6=110.9712566
 A7=110.9712566
 A8=146.78011353
 D1=180.
 D2=-121.29964938
 D3=121.29964938
 D4=180.
 D5=-60.73322573
 D6=60.73322573
 D7=180.
 
---------------------------------------------------------------
 
t-CH3-O-CH2CN.  MP2/6-311+G(3df,3pd) opt structure.
~re CC and CN bond lengths given in parentheses.
 
 C
 C,1,B1
 O,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 H,2,B4,1,A3,3,D2,0
 H,2,B5,1,A4,3,D3,0
 H,4,B6,3,A5,2,D4,0
 H,4,B7,3,A6,2,D5,0
 H,4,B8,3,A7,2,D6,0
 N,1,B9,3,A8,2,D7,0
      Variables:
 B1=1.46349351      (1.4642)
 B2=1.40357167
 B3=1.41453474
 B4=1.09566376
 B5=1.09566376
 B6=1.08447189
 B7=1.09322355
 B8=1.09322355
 B9=1.16828037      (1.1553)
 A1=108.78456766
 A2=110.5846742
 A3=108.72857541
 A4=108.72857541
 A5=106.82722803
 A6=111.02271344
 A7=111.02271344
 A8=146.83647729
 D1=180.
 D2=-121.30257526
 D3=121.30257526
 D4=180.
 D5=-60.74633745
 D6=60.74633745
 D7=180.
  CH3OCH2CN_zm.html
  Last modified: 10 June 2010