NIST 08031214533D 1 1.00000 -1169.88276 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 75 78 0 0 0 0 0 0 0 0999 V2000 -1.0311 1.7130 -0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4917 0.2816 -1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6210 -0.7735 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5407 1.8415 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6943 0.9370 0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7698 -0.2082 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8332 -1.2386 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1448 -0.5381 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0441 1.7207 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2553 0.7833 0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6157 3.4677 1.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 2.7691 1.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7725 2.4497 2.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5796 1.5077 0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 0.7337 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9680 1.7688 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2014 3.0065 1.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 0.3626 2.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7644 1.6611 3.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0028 3.7152 2.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8663 0.1895 -0.7463 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2998 4.9633 3.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3699 4.1142 2.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5402 3.7399 2.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8992 4.1727 2.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5726 5.1961 3.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9098 4.6153 4.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8129 5.8506 2.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7715 2.9386 2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8747 2.3880 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2386 2.0053 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4153 0.1269 -2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 -1.6872 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1357 -1.0533 0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3738 1.5615 1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 2.8902 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 0.2471 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5160 -1.8349 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9646 -1.9623 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0469 -1.1441 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0123 2.2911 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6565 4.1665 2.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7147 4.0742 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4566 3.5309 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1058 2.2912 2.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5563 2.1924 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0785 0.3497 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8941 -0.1325 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6320 1.3441 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6165 2.0679 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0794 3.7391 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3110 -0.3752 2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4036 -0.1212 2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 1.1528 3.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7653 2.3403 4.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8829 1.0187 3.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6426 1.0138 3.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1511 3.0005 3.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1409 -0.7338 -0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9547 5.4699 4.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3704 4.7091 3.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0564 5.6817 2.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3704 4.7875 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5348 3.0638 3.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7437 4.7114 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8269 5.9899 3.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3055 5.3990 5.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0285 4.1889 5.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6728 3.8303 4.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1867 6.6613 3.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5853 6.2779 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6328 5.1337 2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7587 3.2196 1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2869 2.3095 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9211 2.3212 2.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 17 20 1 0 4 5 1 0 2 21 1 0 6 5 1 0 20 22 1 0 9 12 1 0 14 10 1 0 11 13 1 0 12 11 1 0 14 13 1 0 2 1 1 0 1 4 1 0 3 2 1 0 5 9 1 0 6 7 1 0 15 14 1 0 16 15 1 0 17 16 1 0 13 17 1 0 20 23 1 0 8 7 1 0 23 24 2 0 5 18 1 0 24 25 1 0 10 8 2 0 25 26 1 0 10 9 1 0 26 27 1 0 13 19 1 0 26 28 1 0 6 3 1 0 25 29 1 0 1 30 1 0 1 31 1 0 2 32 1 0 3 33 1 0 3 34 1 0 4 35 1 0 4 36 1 0 6 37 1 0 7 38 1 0 7 39 1 0 8 40 1 0 9 41 1 0 11 42 1 0 11 43 1 0 12 44 1 0 12 45 1 0 14 46 1 0 15 47 1 0 15 48 1 0 16 49 1 0 16 50 1 0 17 51 1 0 18 52 1 0 18 53 1 0 18 54 1 0 19 55 1 0 19 56 1 0 19 57 1 0 20 58 1 0 21 59 1 0 22 60 1 0 22 61 1 0 22 62 1 0 23 63 1 0 24 64 1 0 25 65 1 0 26 66 1 0 27 67 1 0 27 68 1 0 27 69 1 0 28 70 1 0 28 71 1 0 28 72 1 0 29 73 1 0 29 74 1 0 29 75 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. > 2012-08-03 > 59905-70-3 > B3LYP/6-31G* > 1.2272 debye > -1169.88276265 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 17.9345 0.0036 25.9700 0.0334 32.9645 0.0548 42.9696 0.2404 53.7781 0.0760 59.6359 0.1971 64.4293 0.2260 80.7734 0.0424 95.7426 0.2971 110.6889 0.3011 140.0512 0.7977 156.0563 0.2400 166.8045 0.6042 186.7622 0.4001 188.4287 0.2273 205.6123 0.4083 211.2400 0.0831 221.0627 0.0176 236.7003 0.5284 247.2623 0.5263 253.6089 0.4044 261.1216 0.1671 265.0767 0.1331 270.3804 0.2331 277.9011 0.1256 284.9043 0.7506 289.7343 0.0358 305.6473 31.3364 310.4022 7.9550 317.0677 34.5797 324.2627 0.1057 326.3991 10.0436 346.3946 15.2058 351.6102 10.0952 362.6685 6.2891 373.2567 10.7914 386.1841 0.0878 395.7338 0.6390 414.6111 2.6746 434.3773 0.6112 440.1801 3.2487 443.2657 6.2915 456.7129 1.5569 461.6460 2.6071 498.3509 1.1043 510.2456 5.1354 517.5367 1.3432 543.5732 0.9011 553.0135 0.7722 569.9884 2.8682 575.2129 0.7451 599.8112 0.5914 606.9612 0.8451 629.1288 1.5019 657.9165 0.6089 719.3265 0.4889 728.4419 1.3463 737.2492 0.8594 766.2121 0.9375 793.6081 0.7829 812.1626 1.0577 840.9911 1.9604 845.3948 4.0968 853.1715 1.0009 865.6608 5.8903 868.4908 0.7968 893.1474 8.6627 898.0574 1.1039 910.5298 1.5160 918.2285 0.4255 930.7484 4.5604 943.3034 2.6314 944.2158 4.2209 946.1005 0.6226 954.5964 4.1795 968.5403 10.1905 972.9168 12.7650 977.5397 1.5101 980.4398 6.6068 1000.2806 3.7435 1002.1254 1.7609 1013.1870 13.5885 1019.1045 19.1657 1019.7781 1.9589 1021.4559 2.4477 1031.0860 2.2206 1040.4920 0.4697 1043.1651 13.5227 1049.5900 26.0542 1052.0964 10.0619 1067.6357 4.4784 1074.1391 25.2142 1087.2622 15.7421 1094.9492 8.4109 1101.8731 1.1980 1107.8970 5.0198 1120.2349 5.0653 1124.7728 0.4679 1139.9964 4.5116 1143.7198 9.1035 1157.2522 1.7652 1158.0270 0.7253 1170.4890 5.5788 1177.2879 0.5858 1180.8171 15.2134 1187.3286 5.4431 1196.0133 3.9496 1205.5365 0.5280 1210.0593 4.6631 1217.6486 0.8191 1222.9527 1.7323 1238.2262 3.2967 1250.1803 7.5321 1259.4447 4.3421 1266.4851 26.8567 1268.2286 2.1409 1275.3744 6.8991 1294.7698 18.8074 1298.9832 7.1399 1307.9366 12.3935 1311.0176 1.0410 1317.4725 6.1762 1321.9801 0.6374 1333.5129 2.8322 1336.4955 1.3484 1337.8034 4.5924 1342.7180 1.2954 1346.1780 1.9160 1352.3071 2.0687 1357.9638 8.6438 1365.7606 0.8641 1370.5834 0.1125 1371.8225 0.8103 1377.3338 11.4119 1385.6655 1.6986 1391.5887 0.4093 1396.9836 3.2791 1400.0487 15.9141 1402.7372 7.3599 1406.9673 1.5101 1413.1222 1.9254 1414.8801 1.8195 1420.6461 1.2626 1425.5043 2.6625 1432.2094 6.4173 1435.3190 4.9391 1436.5475 6.3937 1440.4528 8.6134 1445.3875 11.9328 1447.0919 4.4553 1452.8826 4.6082 1508.5440 1.6940 1511.7706 3.0318 1513.6267 2.7787 1517.5031 5.1509 1518.3209 0.7713 1519.4131 0.3257 1521.4283 5.4292 1522.0074 3.1544 1526.9405 2.6795 1527.4926 2.5574 1529.7454 1.8783 1531.0926 2.6088 1533.9495 6.1942 1536.2350 2.8297 1540.6575 6.6118 1541.0379 2.8988 1542.5610 2.6144 1543.0826 2.2931 1546.5691 1.2255 1549.6806 4.5026 1727.8705 1.6690 1741.0227 0.1161 2945.2141 4.7236 2955.7883 34.3526 2978.3571 61.5336 2994.1322 15.1870 2999.6595 4.7500 3011.5629 43.5951 3015.0337 13.6719 3022.4482 31.2756 3024.3850 27.7335 3034.3153 13.5385 3035.1867 43.3085 3037.8049 34.4672 3040.7155 31.4291 3046.5631 13.8681 3047.5776 31.2421 3049.6031 4.5519 3051.8373 38.6561 3052.3742 26.7000 3054.2510 21.3085 3055.0214 13.9503 3057.2862 2.0307 3060.1585 50.7192 3068.4267 38.0829 3076.1927 57.8113 3087.4919 9.0089 3088.8851 6.2874 3090.8679 62.3307 3099.4544 42.2053 3102.0548 31.1499 3103.0654 1.1937 3105.9801 36.3892 3108.9305 13.8682 3109.9705 31.1278 3110.1114 78.8771 3112.6605 60.6709 3113.5542 14.0526 3116.4002 56.8713 3117.4709 14.1114 3118.2766 41.2745 3121.7663 41.8167 3127.2511 53.0465 3128.7097 15.5631 3129.9426 46.7013 3134.1637 44.9296 3169.2941 26.9690 3736.4939 9.8791 > 0.56674 GHz 0.05101 GHz 0.04937 GHz > Gaussian 09, Revision C.01 > Jeffrey Qiu $$$$