This journal is © The Owner Societies 1999 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** HSO4-ClNO3 MP2 6-311++G(2D,2P) COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ S 16.0 4.4988551632 -0.0272809769 0.0164287641 O 8.0 4.6164492221 -1.2384972743 -2.4614077551 O 8.0 6.8763759410 0.3263174075 1.3973151619 O 8.0 3.3904548079 2.8478533496 -0.6409855153 O 8.0 2.4620845278 -1.0484864417 1.7838599690 H 1.0 2.5897668008 3.3968015276 0.9112535252 CL 17.0 -1.3604010596 -1.1938494416 0.3738541853 O 8.0 -4.6021247656 -1.5169631462 -0.7618810309 N 7.0 -6.1291159761 0.5428837032 -0.2043492793 O 8.0 -5.2610497296 2.3486735482 0.9564805358 O 8.0 -8.2980522549 0.2563779002 -1.0020743903 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 2.7605338 1.4608117 2 STRETCH 3 1 2.7720902 1.4669271 3 BEND 3 1 2 2.0561918 117.8111111 4 STRETCH 4 1 3.1507368 1.6672982 5 BEND 4 1 2 1.8009028 103.1841326 6 TORSION 4 1 2 3 2.0481766 117.3518739 7 STRETCH 5 1 2.8835929 1.5259318 8 BEND 5 1 4 1.7747827 101.6875568 9 TORSION 5 1 4 3 2.0166570 115.5459356 10 STRETCH 6 4 1.8308171 0.9688268 11 BEND 6 4 1 1.8240519 104.5104726 12 TORSION 6 4 1 3 -1.3994934 -80.1850648 13 STRETCH 7 5 4.0768423 2.1573722 14 BEND 7 5 1 2.0520654 117.5746882 15 TORSION 7 5 1 4 1.0078605 57.7461510 16 STRETCH 8 7 3.4500825 1.8257052 17 BEND 8 7 5 3.0812051 176.5400472 18 TORSION 8 7 5 1 2.2358038 128.1021239 19 STRETCH 9 8 2.6240261 1.3885749 20 BEND 9 8 7 1.9859399 113.7859719 21 TORSION 9 8 7 5 2.4227263 138.8119934 22 STRETCH 10 9 2.3155867 1.2253558 23 BEND 10 9 8 2.0950110 120.0352902 24 TORSION 10 9 8 7 -0.0032696 -0.1873338 25 STRETCH 11 9 2.3286768 1.2322828 26 BEND 11 9 8 1.9526507 111.8786422 27 TORSION 11 9 8 7 3.1403471 179.9286369