NIST 08061409233D 1 1.00000 -1981.00069 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 39 40 0 0 0 0 0 0 0 0999 V2000 3.6158 -1.6514 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3069 -2.0880 1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 -3.0459 2.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 -3.4677 2.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9525 -0.4315 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1505 -0.0818 0.9515 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.7302 0.4668 2.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0965 -1.5615 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1315 -1.9676 1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1383 -2.9323 2.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2983 -1.4756 0.5759 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6618 -3.4641 2.7925 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2842 3.7731 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 2.9164 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8927 2.6254 -1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1148 1.8443 -2.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2284 2.3969 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 1.3338 -1.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5595 1.5982 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7685 1.1269 -0.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0792 0.3628 -2.9561 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4232 -1.6425 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 -2.3332 -0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5384 -0.6492 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 -3.4693 2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0336 -4.2098 3.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0996 -0.8005 -0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5551 0.4754 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3256 -1.1909 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 0.6110 2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2301 1.4124 2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0564 -0.2846 3.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0844 -0.8228 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2030 4.1167 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 4.6596 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5697 3.2214 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8419 3.0186 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 1.6299 -3.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1465 2.6196 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 5 6 1 0 6 7 1 0 6 11 1 0 6 20 1 0 9 11 1 0 10 12 1 0 13 14 1 0 18 21 1 0 19 20 1 0 2 3 1 0 3 4 2 0 4 10 1 0 10 9 2 0 9 8 1 0 2 8 2 0 14 15 1 0 15 16 2 0 16 18 1 0 18 19 2 0 19 17 1 0 14 17 2 0 1 22 1 0 1 23 1 0 1 24 1 0 3 25 1 0 4 26 1 0 5 27 1 0 5 28 1 0 5 29 1 0 7 30 1 0 7 31 1 0 7 32 1 0 8 33 1 0 13 34 1 0 13 35 1 0 13 36 1 0 15 37 1 0 16 38 1 0 17 39 1 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2014-08-06 > U347559 > B3LYP/6-31G* > 3.8897 debye > -1981.00068780 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 12.0765 0.2010 15.0662 0.0860 25.5447 0.4014 34.9454 1.4219 53.7924 1.0952 60.1081 0.2696 64.0560 0.0634 65.1199 0.1096 108.8498 0.1182 112.6990 0.0131 122.6503 0.0056 144.6244 1.0374 155.6700 0.0306 158.3563 0.1184 179.2761 0.3481 189.2265 0.3873 212.4792 2.7998 230.4088 1.0284 247.2423 2.7969 282.0748 1.4375 287.7353 5.5195 312.2668 2.9369 321.3741 3.0682 323.7731 1.8312 347.9517 17.1375 375.9638 5.1498 377.6975 0.8406 455.1719 5.8044 460.6021 10.1161 488.6434 3.7389 498.9520 9.8113 509.9349 6.5707 527.1134 5.6575 602.9881 3.8048 606.7347 4.2418 636.6204 2.4060 641.6542 13.8421 641.9054 16.0319 701.4491 7.4358 705.9550 11.1516 712.2799 2.2130 721.1411 1.8406 721.3909 2.3373 786.9092 0.3316 816.9215 22.7786 817.8079 12.9960 819.7794 24.7335 822.6596 1.4027 832.1218 112.7072 885.1518 34.8390 892.9315 24.6029 895.5302 169.0829 901.2960 270.3565 945.9817 1.9873 946.5142 1.4016 991.8097 135.2411 997.1063 120.2869 1038.0373 17.5551 1042.9614 30.4789 1068.7962 64.4907 1075.5424 6.3093 1075.9295 27.2438 1077.7043 57.9599 1173.9094 3.6251 1175.0088 6.8944 1203.4159 47.2800 1208.2214 70.2614 1283.9703 44.3835 1287.3206 21.5226 1315.0082 99.4271 1324.6726 42.2570 1331.2214 39.3998 1335.6543 49.9503 1339.9629 10.9747 1345.5152 148.4727 1442.7067 4.5594 1443.2656 5.9825 1447.4112 67.3246 1454.1856 64.0031 1485.9892 0.3392 1487.8543 1.6402 1494.6429 4.9417 1499.3523 8.6639 1515.9307 6.0170 1518.9695 3.9011 1522.0768 12.3806 1524.3010 7.5075 1529.9151 78.5094 1534.2801 192.5383 1625.0565 29.9565 1626.7092 22.1012 1649.6664 24.7229 1653.6614 36.3304 3043.4452 27.1219 3046.0556 29.0147 3051.9698 1.2459 3059.0407 0.9614 3098.5875 19.0213 3100.5449 15.6398 3126.3883 9.7070 3128.4658 14.9368 3129.0035 16.7185 3131.2095 5.1659 3134.9971 12.0062 3140.8986 5.3106 3189.7171 11.4992 3191.9849 11.7970 3200.0340 7.4554 3208.7359 1.1740 3219.8208 5.8869 3220.5508 4.5480 > 0.30487 GHz 0.18722 GHz 0.15193 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$