PBE1PBE/6-31G(3d,3p) ropt structure  Br  C,1,B1  C,2,B2,1,A1  C,2,B3,1,A2,3,D1,0  C,2,B4,1,A3,4,D2,0  H,3,B5,2,A4,1,D3,0  H,3,B6,2,A5,1,D4,0  H,3,B7,2,A6,1,D5,0  H,4,B8,2,A7,1,D6,0  H,4,B9,2,A8,1,D7,0  H,4,B10,2,A9,1,D8,0  H,5,B11,2,A10,1,D9,0  H,5,B12,2,A11,1,D10,0  H,5,B13,2,A12,1,D11,0       Variables:  B1=1.9727  B2=1.5185  B3=1.5185  B4=1.5185  B5=1.0964  B6=1.0964  B7=1.0922  B8=1.0964  B9=1.0964  B10=1.0922  B11=1.0964  B12=1.0964  B13=1.0922  A1=107.0879  A2=107.0879  A3=107.0879  A4=111.2046  A5=111.2046  A6=109.2753  A7=111.2046  A8=111.2046  A9=109.2753  A10=111.2046  A11=111.2046  A12=109.2753  D1=120.  D2=120.  D3=-60.3971  D4=60.3971  D5=180.  D6=60.3971  D7=-60.3971  D8=180.  D9=60.3971  D10=-60.3971  D11=180.
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	MP2/aug-cc-pVTZ ~re structure  Br  C,1,B1  C,2,B2,1,A1  C,2,B3,1,A2,3,D1,0  C,2,B4,1,A3,4,D2,0  H,3,B5,2,A4,1,D3,0  H,3,B6,2,A5,1,D4,0  H,3,B7,2,A6,1,D5,0  H,4,B8,2,A7,1,D6,0  H,4,B9,2,A8,1,D7,0  H,4,B10,2,A9,1,D8,0  H,5,B11,2,A10,1,D9,0  H,5,B12,2,A11,1,D10,0  H,5,B13,2,A12,1,D11,0       Variables:  B1=1.9700  B2=1.5156  B3=1.5156  B4=1.5156  B5=1.08897142  B6=1.08897142  B7=1.09271814  B8=1.08897142  B9=1.08897142  B10=1.09271814  B11=1.08897142  B12=1.08897142  B13=1.09271814  A1=107.40363498  A2=107.40363498  A3=107.40363498  A4=110.85779108  A5=110.85779108  A6=108.90921061  A7=110.85779108  A8=110.85779108  A9=108.90921061  A10=110.85779108  A11=110.85779108  A12=108.90921061  D1=120.  D2=120.  D3=-60.40737815  D4=60.40737815  D5=180.  D6=60.40737815  D7=-60.40737815  D8=180.  D9=60.40737815  D10=-60.40737815  D11=180.
		CH33CBr_zm.html
		Last modified: 18 Aug 2009