1-Chloro-2,2,2-Fluoroethane



	# B1LYP/gen prop scf=tight CF3CH2Cl rc MP2/aug-cc-pVTZ(G03) 0 1 Cl C,1,B1 C,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B3,1,A2,3,-D1,0 F,3,B5,2,A4,1,D3,0 F,3,B5,2,A4,1,-D3,0 F,3,B7,2,A6,1,D5,0 Variables: B1=1.7636 B2=1.5094 B3=1.08535334 B5=1.3302 B7=1.3391 A1=111.24460539 A2=108.95266862 A4=112.23216018 A6=108.71426383 D1=-119.68044021 D3=-60.9258596 D5=180. 1,2,3,4,5,6,7,8,0 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 F D 1 1.00 7.00000000 1.00000000 D 1 1.00 1.75000000 1.00000000 D 1 1.00 0.437500000 1.00000000 F 1 1.00 1.85000000 1.00000000 H P 1 1.00 1.500000000 1.00000000 P 1 1.00 0.375000000 1.00000000 **

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	# B1LYP/gen prop scf=tight CF3CH2Cl ropt MP2/aug-cc-pVTZ(G03) 0 1 Cl C,1,B1 C,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B3,1,A2,3,-D1,0 F,3,B5,2,A4,1,D3,0 F,3,B5,2,A4,1,-D3,0 F,3,B7,2,A6,1,D5,0 Variables: B1=1.76679621 B2=1.51098411 B3=1.08535334 B5=1.33615931 B7=1.34522145 A1=111.24460539 A2=108.95266862 A4=112.23216018 A6=108.71426383 D1=-119.68044021 D3=-60.9258596 D5=180. 1,2,3,4,5,6,7,8,0 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 F D 1 1.00 7.00000000 1.00000000 D 1 1.00 1.75000000 1.00000000 D 1 1.00 0.437500000 1.00000000 F 1 1.00 1.85000000 1.00000000 H P 1 1.00 1.500000000 1.00000000 P 1 1.00 0.375000000 1.00000000 **

		CF3CH2Cl_zm.html
		Last modified: 10 Dec 2007