g-1-Chloro-2-fluoroethane



	# B1LYP/gen prop scf=tight gauche CH2ClCH2F rc MP2/aug-cc-pVTZ 0 1 Cl C,1,B1 C,2,B2,1,A1 F,3,B3,2,A2,1,D1,0 H,2,B4,1,A3,3,D2,0 H,2,B5,1,A4,3,D3,0 H,3,B6,2,A5,1,D4,0 H,3,B7,2,A6,1,D5,0 Variables: B1=1.7778 B2=1.5029 B3=1.3791 B4=1.08672092 B5=1.08768676 B6=1.08893075 B7=1.0913746 A1=111.47808955 A2=110.19926508 A3=107.49292694 A4=107.55529038 A5=111.21985056 A6=109.42136629 D1=-67.72074296 D2=-121.39864314 D3=120.53730929 D4=52.16847325 D5=173.8769995 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 trans CH2ClCH2F ropt MP2/aug-cc-pVTZ 0 1 Cl C,1,B1 C,2,B2,1,A1 F,3,B3,2,A2,1,D1,0 H,2,B4,1,A3,3,D2,0 H,2,B5,1,A4,3,D3,0 H,3,B6,2,A5,1,D4,0 H,3,B7,2,A6,1,D5,0 Variables: B1=1.78111827 B2=1.50420985 B3=1.38606394 B4=1.08672092 B5=1.08768676 B6=1.08893075 B7=1.0913746 A1=111.47808955 A2=110.19926508 A3=107.49292694 A4=107.55529038 A5=111.21985056 A6=109.42136629 D1=-67.72074296 D2=-121.39864314 D3=120.53730929 D4=52.16847325 D5=173.8769995 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 **

		gCH2ClCH2F_zm.html
		Last modified: 9 Dec 2007