Chloromethyl methyl ether



	# B1LYP/gen prop scf=tight g-CH3-O-CH2Cl MP2/aug-cc-pVTZ opt (Note: ~re(CCl) = 1.8108) 0 1 Cl 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 Variables: B1=1.82921583 B2=1.37324825 B3=1.42421891 B4=1.08350446 B5=1.09086047 B6=1.0849305 B7=1.08991821 B8=1.09303764 A1=112.8797559 A2=112.94774509 A3=106.00563197 A4=104.90755638 A5=106.52902684 A6=110.6093884 A7=110.40571774 D1=70.12277851 D2=-118.30801032 D3=122.96746874 D4=174.07090579 D5=-66.43429286 D6=54.92243957 1,2,3,4,5,6,7,8,9,0 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 g-CH3-O-CH2Cl MP2/6-311+G(3df,3pd) opt (Note: ~re(CCl) = 1.8119) 0 1 Cl 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 Variables: B1=1.80383666 B2=1.37069255 B3=1.41927704 B4=1.08318082 B5=1.09066108 B6=1.0841453 B7=1.08937551 B8=1.09248238 A1=113.02778608 A2=113.31854793 A3=106.25541171 A4=105.13526742 A5=106.56016074 A6=110.77042642 A7=110.49581103 D1=70.43828375 D2=-118.30265419 D3=123.06888253 D4=174.33536765 D5=-66.24441982 D6=55.20583164 1,2,3,4,5,6,7,8,9,0 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 **

		gCH3OCH2Cl_zm.html
		Last modified: 3 April 2008