NIST 07181217293D 1 1.00000 -1209.71180 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 48 51 0 0 0 0 0 0 0 0999 V2000 3.2029 2.7091 -1.6533 Pb 0 0 0 0 0 0 0 0 0 0 0 0 5.3224 2.5240 -2.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3826 2.9796 -1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7004 2.8597 -1.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9681 2.2893 -3.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9172 1.8320 -4.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5984 1.9464 -3.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7249 1.4151 -2.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 1.7927 -3.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2437 0.9593 -4.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 -0.2505 -3.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 -0.6272 -2.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3475 0.2008 -2.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5473 4.8050 -1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 5.8614 -1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0482 7.1776 -1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7221 7.4452 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8065 6.3976 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 5.0810 -0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.6138 0.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7478 1.8589 1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2501 3.1280 1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8850 3.3121 2.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0259 2.2318 3.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 0.9671 3.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8987 0.7855 2.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6956 2.4249 5.1116 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1331 3.5505 5.3741 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7943 1.4535 5.8683 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1977 3.4122 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5163 3.2095 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9937 2.1975 -3.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1213 1.3814 -4.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7935 1.5738 -4.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4368 2.7360 -4.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1856 1.2583 -5.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8471 -0.8973 -4.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1308 -1.5670 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7657 -0.0917 -1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4979 5.6701 -1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7629 7.9912 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 8.4687 -0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2268 6.6032 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 4.2773 -0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1126 3.9773 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2689 4.2819 3.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6513 0.1484 4.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5094 -0.1862 1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 14 1 0 0 0 0 1 8 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 12 2 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 28 2 0 0 0 0 M CHG 2 27 1 29 -1 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2012-07-18 > 19628-84-3 > B3LYP/GENECP > 10.1758 debye > -1209.71179514 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 11.4518 0.1514 19.0562 0.0701 21.1914 0.1315 24.2989 0.3668 26.1984 0.0926 27.0679 0.0929 32.3111 0.3072 34.1521 0.0090 38.9976 0.1221 67.5690 0.3343 77.1198 0.5931 84.3330 2.2616 121.8191 6.6768 142.4288 2.5377 160.2615 1.2169 166.7531 10.9028 183.7364 5.5041 188.4398 5.1787 200.0867 1.1552 208.9653 4.2177 219.8331 23.4998 225.2602 35.5262 234.5814 34.0223 270.2089 15.1079 305.8381 2.3692 395.9878 21.5010 404.0758 0.0658 405.6215 0.1696 407.0690 0.2046 430.0452 0.1738 454.2606 18.4470 455.0323 9.8345 460.5660 25.0898 493.8767 15.6582 517.4956 5.0659 551.4191 0.7738 629.3511 0.0811 629.5184 0.1464 629.8160 0.1832 647.8618 13.0164 652.9045 2.3364 659.9575 0.3159 660.2200 0.6150 666.1655 73.3436 704.8841 7.1649 710.8246 24.3765 711.8925 11.5252 712.4001 10.8647 746.1091 31.4589 746.9484 22.1209 748.0966 22.6612 762.2975 20.7343 822.4745 0.8259 838.8005 9.0077 864.3563 34.3678 867.0020 1.7776 869.0551 0.9119 870.7382 0.9386 879.7042 79.4651 930.6501 0.2951 932.9093 0.0933 933.6787 0.2021 971.2205 0.4143 977.6063 0.1236 979.4808 0.2520 982.4523 0.2205 984.6984 0.8514 1006.8808 1.3963 1008.0117 0.5162 1009.2874 3.8067 1010.8438 20.6883 1011.4650 12.6990 1013.4771 3.1360 1020.6825 3.3888 1035.0748 0.1553 1037.8022 0.3196 1038.8068 1.8189 1086.2080 3.1794 1088.4544 5.6024 1089.2122 5.2258 1105.2760 2.3620 1105.7635 0.2902 1107.5570 0.4599 1135.1671 13.7653 1138.9838 163.8175 1196.1997 0.1925 1196.6928 0.1165 1196.9132 0.0562 1206.9429 40.2316 1224.1034 4.7041 1224.5257 8.5535 1226.5985 4.3224 1314.5438 58.2808 1327.1862 104.9985 1328.4569 10.2569 1329.4310 3.7908 1337.3970 776.4631 1361.5509 135.5906 1370.2674 2.1825 1372.0715 4.6126 1372.6357 0.2320 1391.2520 380.7018 1471.9396 0.8539 1478.2237 10.1303 1478.9687 18.1803 1479.6522 21.9539 1527.1650 2.6295 1528.5366 8.8206 1528.9071 16.8094 1538.6674 193.3060 1588.8097 95.2801 1631.1596 0.9970 1631.6110 2.5184 1631.9430 2.1790 1634.3713 4.1173 1635.0709 3.6490 1636.2682 14.0286 1645.8383 202.8139 1649.7222 244.7656 3171.3688 3.3486 3175.1007 1.3826 3176.1331 0.7429 3181.8312 0.8782 3185.1769 0.7023 3185.3369 0.0667 3191.1409 0.1703 3192.7943 2.1530 3195.0113 18.9698 3195.8134 20.5341 3199.8495 26.7561 3201.3065 24.5324 3206.9919 23.6957 3210.9647 45.4102 3211.3323 24.7485 3214.3434 25.2017 3215.0171 4.2385 3244.9431 0.5807 3247.4809 0.8310 > 0.15920 GHz 0.08555 GHz 0.08378 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$