NIST 07311400283D 1 1.00000 -1634.64855 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 40 40 0 0 0 0 0 0 0 0999 V2000 5.1419 0.0858 0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 0.0715 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4204 0.1320 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4149 0.2079 -1.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7668 0.2234 -1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1393 0.1611 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4801 0.1697 0.3715 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6345 0.2243 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6372 0.3080 -1.6068 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9238 0.1417 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0325 1.0328 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3801 0.8377 0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0026 0.2867 -3.4474 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7193 0.1109 -1.1695 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.4918 1.7305 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8478 1.5285 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9598 2.4235 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3170 2.2190 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4216 3.1171 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4160 0.0376 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 0.0130 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 0.2831 -2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6086 0.1095 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7416 0.3860 1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2505 -0.9084 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1269 0.8148 -1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7247 2.0850 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2681 1.0377 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6835 -0.2168 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5978 1.5364 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1915 2.7849 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7397 1.7180 1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1486 0.4743 0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0671 2.2361 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6611 3.4781 0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2096 2.4059 1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6161 1.1655 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3767 2.9477 0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5772 2.9279 -0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1670 4.1782 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 8 10 1 0 10 11 1 0 11 12 1 0 4 13 1 0 3 14 1 0 12 15 1 0 6 7 1 0 15 16 1 0 16 17 1 0 7 8 1 0 17 18 1 0 8 9 2 0 18 19 1 0 1 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 2 0 1 2 1 0 1 20 1 0 2 21 1 0 5 22 1 0 7 23 1 0 10 24 1 0 10 25 1 0 11 26 1 0 11 27 1 0 12 28 1 0 12 29 1 0 15 30 1 0 15 31 1 0 16 32 1 0 16 33 1 0 17 34 1 0 17 35 1 0 18 36 1 0 18 37 1 0 19 38 1 0 19 39 1 0 19 40 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. > 2014-07-31 > R149072 > B3LYP/6-31G* > 5.7726 debye > -1634.64855213 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 5.4090 0.0921 20.8702 0.2119 35.4028 0.1306 42.0210 0.2875 51.1487 3.9520 60.8248 0.3600 83.8717 0.3078 99.2106 0.7990 110.5243 0.8163 132.7726 0.4733 143.0493 0.5562 151.8704 1.0115 155.4650 0.5300 167.7486 1.5102 200.6211 0.1281 205.0158 0.1141 240.0638 0.8451 253.2896 0.0005 278.1949 2.4632 322.3800 6.2143 341.5810 0.0655 358.6352 6.6652 401.8697 4.3561 445.6819 3.9552 453.4017 4.3254 465.7032 7.0126 475.2456 4.2708 497.8427 13.0999 546.4559 57.3601 586.5256 0.1501 616.9631 7.4804 676.8099 17.1913 698.6538 0.8647 710.1795 9.2272 738.2369 5.7902 740.6473 1.1026 755.3689 5.3694 768.0353 3.8199 808.1737 0.9025 816.1935 31.4693 876.3941 1.4844 905.3041 1.7314 922.7955 19.5371 923.6977 27.6347 938.1294 2.1790 959.6076 0.3118 970.0203 10.9469 1003.5752 0.6526 1027.7435 1.8398 1038.5662 1.5979 1040.1069 24.4783 1057.0234 3.3331 1072.1157 1.1445 1074.5497 2.7537 1079.3424 1.1032 1128.8153 36.6319 1147.8648 1.8677 1150.8182 57.2978 1182.4016 43.5938 1206.0973 95.2223 1229.7583 5.2189 1253.0057 1.7168 1261.5195 28.1191 1271.3725 10.4881 1294.2734 16.0178 1298.3162 6.4141 1313.0784 4.3042 1335.3595 3.8688 1340.4093 52.8535 1341.6896 0.2221 1349.7770 6.4785 1353.3716 1.6401 1361.9006 7.7825 1392.4926 12.3922 1415.7095 6.2351 1425.6711 67.1607 1427.5026 0.4032 1428.0622 82.1057 1442.1131 1.0026 1496.9235 3.0004 1513.3531 0.3647 1514.2404 0.0692 1517.1553 42.6573 1517.8393 92.9951 1522.9221 0.1976 1530.5517 5.8157 1531.4370 1.8289 1539.2465 0.1641 1544.3544 5.0041 1552.3731 486.7986 1632.0239 142.7168 1650.7843 38.5815 1788.1585 144.1376 3009.9210 2.4993 3013.1227 4.2766 3013.9848 0.0628 3022.6065 10.6533 3027.9159 5.7786 3028.5752 110.2868 3032.3470 2.2699 3035.1030 7.4378 3041.9350 38.2954 3042.7047 26.7917 3047.7587 24.0907 3061.6395 1.0693 3064.8165 17.2748 3074.4648 116.9546 3106.0690 16.2667 3106.6700 92.7382 3111.3247 45.2250 3183.0228 12.3830 3225.6773 2.5914 3279.6216 17.9383 3611.6024 16.6293 > 1.15938 GHz 0.05971 GHz 0.05749 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$