1,3-Cyclopentadiene-1-carbonitrile Optimized Structures
	C  H,1,B1  H,1,B2,2,A1  C,1,B3,3,A2,2,D1,0  H,4,B4,1,A3,3,D2,0  C,4,B5,1,A4,3,D3,0  H,6,B6,4,A5,1,D4,0  C,1,B7,4,A6,6,D5,0  C,8,B8,1,A7,4,D6,0  H,9,B9,8,A8,1,D7,0  C,8,B10,1,A9,4,D8,0  N,11,B11,9,A10,8,D9,0
	B3P86/6-31G(3d,3p) opt	MP2/6-311+G(d,p) opt
		Corrected CN bond length is given in parenthses
	B1=1.09738138  B2=1.09738138  B3=1.49219467  B4=1.08202111  B5=1.3480394  B6=1.08241874  B7=1.50310303  B8=1.35618488  B9=1.08246021  B10=1.41167833  B11=1.16031685  A1=105.96237023  A2=112.33371535  A3=123.64235376  A4=109.69322389  A5=126.37044128  A6=102.87280347  A7=109.00001436  A8=125.32964493  A9=124.01218849  A10=155.34116645  D1=-123.01105834  D2=59.67653558  D3=-120.32346442  D4=180.  D5=0.  D6=0.  D7=180.  D8=180.  D9=180.	B1=1.09828499  B2=1.09828499  B3=1.50028244  B4=1.08393542  B5=1.36008918  B6=1.0841799  B7=1.5071304  B8=1.36589445  B9=1.08470588  B10=1.42150416  B11=1.17952116    (1.1589)  A1=107.2529654  A2=112.21715492  A3=123.96725484  A4=109.4512679  A5=126.11263418  A6=103.0179162  A7=109.24384399  A8=125.33687227  A9=123.83129305  A10=155.22921964  D1=-123.67857979  D2=60.42840757  D3=-119.57159243  D4=180.  D5=0.  D6=0.  D7=180.  D8=180.  D9=180.
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	1,4-Cyclopentadiene-1-carbonitrile Optimized Structures
	C  H,1,B1  H,1,B2,2,A1  C,1,B3,3,A2,2,D1,0  H,4,B4,1,A3,3,D2,0  C,4,B5,1,A4,3,D3,0  C,1,B6,4,A5,6,D4,0  H,7,B7,1,A6,4,D5,0  C,7,B8,1,A7,4,D6,0  H,9,B9,7,A8,1,D7,0  C,6,B10,4,A9,1,D8,0  N,11,B11,4,A10,1,D9,0
	B3P86/6-31G(3d,3p) opt	MP2/6-311+G(d,p) opt
		Corrected CN bond length is given in parenthses
	B1=1.09874389  B2=1.09874389  B3=1.4910077  B4=1.08125479  B5=1.35294029  B6=1.49591553  B7=1.08173301  B8=1.34241528  B9=1.08191523  B10=1.42087829  B11=1.15844005  A1=105.44841685  A2=111.63898472  A3=125.1193089  A4=108.66962082  A5=103.69719698  A6=123.98028923  A7=109.56139023  A8=127.43400807  A9=126.0425364  A10=154.53397729  D1=-121.41411998  D2=58.87698916  D3=-121.12301084  D4=0.  D5=180.  D6=0.  D7=180.  D8=180.  D9=180.	B1=1.09911606  B2=1.09911606  B3=1.49868157  B4=1.0838562  B5=1.36379085  B6=1.50227453  B7=1.08380125  B8=1.35636863  B9=1.08392659  B10=1.42867747  B11=1.17817618     (1.1581)  A1=106.76695133  A2=111.46364402  A3=125.39798874  A4=108.56770376  A5=103.76333006  A6=124.26374507  A7=109.53866872  A8=127.31924  A9=126.08039825  A10=154.61358313  D1=-121.94434964  D2=59.59357635  D3=-120.40642365  D4=0.  D5=180.  D6=0.  D7=180.  D8=180.  D9=180.
		CPCN_zm.html
		Last modified: 15 Feb 2014