2-Chloropropionic Acid



	# B1LYP/Gen prop scf=tight CH3CHClCOOH Lille with MP2/6-311+G(d,p) angles & C-OH geometry 0 1 H O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 O,3,B4,2,A3,1,D2,0 Cl,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 C,4,B7,3,A6,2,D5,0 H,8,B8,4,A7,3,D6,0 H,8,B9,4,A8,3,D7,0 H,8,B10,4,A9,3,D8,0 Variables: B1=0.96876328 B2=1.35132482 B3=1.5112 B4=1.2012 B5=1.7910 B6=1.089 B7=1.5075 B8=1.087 B9=1.088 B10=1.090 A1=106.35625025 A2=110.87146102 A3=124.10617299 A4=106.54833882 A5=108.96932971 A6=111.96642832 A7=110.19361366 A8=110.02180552 A9=109.45928737 D1=-177.32443701 D2=2.45413765 D3=85.60169489 D4=-28.43863836 D5=-153.22270618 D6=-57.00120623 D7=-177.86619182 D8=62.4433875 1,2,3,4,5,6,7,8,9,10,11,0 TZV ** Cl D 1 1.00 3.00000000 1.00000000 D 1 1.00 0.750000000 1.00000000 D 1 1.00 0.187500000 1.00000000 F 1 1.00 0.700000000 1.00000000 C D 1 1.00 2.50400000 1.00000000 D 1 1.00 0.626000000 1.00000000 D 1 1.00 0.156500000 1.00000000 F 1 1.00 0.800000000 1.00000000 H P 1 1.00 1.500000000 1.00000000 P 1 1.00 0.375000000 1.00000000 O D 1 1.00 5.16000000 1.00000000 D 1 1.00 1.29200000 1.00000000 D 1 1.00 0.322500000 1.00000000 F 1 1.00 1.40000000 1.00000000 **

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	# B1LYP/Gen prop scf=tight CH3CHClCOOH Lille with MP2/6-311+G(2d,p) angles & C-O-H geometry 0 1 H O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 O,3,B4,2,A3,1,D2,0 Cl,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 C,4,B7,3,A6,2,D5,0 H,8,B8,4,A7,3,D6,0 H,8,B9,4,A8,3,D7,0 H,8,B10,4,A9,3,D8,0 Variables: B1=0.97258326 B2=1.35175503 B3=1.5112 B4=1.2012 B5=1.7910 B6=1.089 B7=1.5075 B8=1.087 B9=1.088 B10=1.090 A1=106.45374559 A2=111.23519632 A3=123.87881334 A4=106.60642224 A5=109.10256733 A6=112.23877612 A7=110.37667153 A8=110.06767089 A9=109.45629356 D1=-177.64978424 D2=2.46668553 D3=78.72608931 D4=-34.75903911 D5=-160.02282109 D6=-57.29509434 D7=-178.19727849 D8=61.9810583 1,2,3,4,5,6,7,8,9,10,11,0 TZV ** Cl D 1 1.00 3.00000000 1.00000000 D 1 1.00 0.750000000 1.00000000 D 1 1.00 0.187500000 1.00000000 F 1 1.00 0.700000000 1.00000000 C D 1 1.00 2.50400000 1.00000000 D 1 1.00 0.626000000 1.00000000 D 1 1.00 0.156500000 1.00000000 F 1 1.00 0.800000000 1.00000000 H P 1 1.00 1.500000000 1.00000000 P 1 1.00 0.375000000 1.00000000 O D 1 1.00 5.16000000 1.00000000 D 1 1.00 1.29200000 1.00000000 D 1 1.00 0.322500000 1.00000000 F 1 1.00 1.40000000 1.00000000 **

		CH3CHClCOOH_zm.html
		Last modified: 1 Dec 2008