NIST 07211517113D 1 1.00000 -2096.29795 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 95 98 0 0 0 0 0 0 0 0999 V2000 3.3102 1.7848 -2.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 0.2600 -2.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 -0.3554 -1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6229 2.2575 -1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2217 1.6866 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2663 0.1259 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9357 -0.5406 1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3400 0.0134 1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6689 2.2274 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3339 1.5444 1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1934 4.2971 0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 3.7672 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8082 3.6555 1.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7498 2.1112 1.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6252 1.5541 2.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7650 2.5968 3.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3467 3.8630 2.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2443 2.0792 1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0195 4.1187 3.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8528 5.1685 2.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 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1 0 0 0 0 10 51 1 1 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 52 1 1 0 0 0 12 11 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 1 0 0 0 14 13 1 0 0 0 0 14 15 1 0 0 0 0 14 55 1 6 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 15 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 17 20 1 0 0 0 0 17 16 1 0 0 0 0 17 60 1 6 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 67 1 1 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 23 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 23 24 1 0 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 27 77 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 31 83 1 0 0 0 0 32 84 1 0 0 0 0 32 85 1 0 0 0 0 32 86 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 35 89 1 0 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 36 92 1 0 0 0 0 37 93 1 0 0 0 0 37 94 1 0 0 0 0 37 95 1 0 0 0 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. > 2015-07-21 > R533878 > B3LYP/6-31G* > 2.2666 debye > -2096.29795117 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 8.7391 0.0470 11.6256 0.2518 15.8907 0.4462 16.7923 0.7464 19.9423 0.2136 24.9246 0.0429 36.6784 0.1122 44.3647 0.5222 47.4205 0.3739 53.7373 0.0410 67.9857 0.0252 71.6710 0.0186 90.8019 0.0581 96.5534 0.2266 105.0593 0.0674 121.2066 1.1621 128.1842 0.0055 131.2538 0.2108 138.6882 0.0531 140.2938 0.2565 142.4415 0.0184 148.4462 0.4486 156.7401 0.4365 158.3757 0.1256 161.7487 0.1261 165.5775 0.2201 172.1088 0.1012 173.1363 0.2963 176.2677 1.6197 181.6177 3.3854 182.2426 2.0113 190.6700 0.9103 197.4106 0.3197 203.4229 0.4795 209.7027 0.4687 212.4375 0.5435 221.9314 0.1271 226.7514 0.8631 230.6657 1.1717 239.4287 0.3363 251.3972 1.5734 260.6728 5.9652 272.9390 1.2019 278.5860 4.0464 284.4141 0.4976 289.3140 5.9666 297.3143 3.6431 302.9942 1.5182 303.9396 1.9405 322.1103 4.7447 327.7158 18.9747 332.4102 6.8777 351.7850 2.1562 365.7205 3.0063 373.4501 3.5542 389.0976 6.8963 394.8045 0.6272 414.0878 2.8767 438.8080 0.4628 452.9006 1.1448 457.0754 0.4811 464.0537 0.5935 477.9704 1.0710 481.1850 1.1611 497.0008 2.7774 511.6692 2.3822 547.0234 1.0622 548.9732 0.2356 572.3054 1.0296 583.7080 2.2468 592.0789 2.8120 603.3839 3.5189 611.1355 2.7783 624.1461 5.8182 647.2160 0.7662 676.1408 10.2054 681.4723 8.9342 684.4453 2.2942 691.1704 5.6968 692.9230 5.8431 694.7031 0.4367 695.2953 0.2378 706.9072 6.1027 742.8945 4.9456 751.2093 1.7697 773.3180 33.0186 774.2290 22.2905 780.7852 0.7379 786.5636 25.4201 789.5843 2.8920 789.9846 17.9213 799.8215 11.1747 812.4926 1.1871 823.9846 0.3857 838.1854 3.8065 863.1562 2.4617 868.9946 9.9718 881.0588 4.5018 883.0355 84.3203 883.4096 7.3493 883.6449 122.7392 886.2483 118.6719 887.4262 92.8885 907.8832 97.4488 913.9537 115.0147 918.2767 13.2362 919.9928 101.6442 926.6596 34.2483 935.4298 34.0115 951.0982 35.0330 961.1247 3.4722 962.4809 32.9600 965.8662 36.9381 972.7910 31.1386 978.9988 34.5853 987.1515 22.3009 1015.7302 19.8925 1019.1962 4.2525 1031.9730 4.8038 1036.1735 9.8556 1039.5892 6.0643 1044.0081 1.9493 1060.9058 6.0834 1068.9188 1.9420 1070.8991 17.5867 1077.7856 2.7614 1079.8965 68.1957 1092.1799 171.7588 1093.5258 83.2895 1107.6178 97.1492 1114.5944 50.9097 1118.5315 263.9232 1132.8431 1.8841 1139.2307 4.4039 1142.2190 7.0682 1152.2745 4.6092 1161.0976 3.4243 1174.3494 2.4489 1184.8376 7.0391 1185.6950 16.0031 1192.8112 4.1127 1203.8460 13.0619 1209.9692 157.6604 1212.1470 1.9386 1221.8476 7.9519 1226.7738 173.8258 1229.7993 41.0359 1243.5593 2.3307 1260.3514 15.6940 1261.6087 2.6612 1272.4439 0.5923 1288.1223 21.4158 1297.4707 8.5641 1301.1142 14.6187 1305.3509 26.7414 1313.6522 1.5387 1316.1947 1.9493 1320.8255 3.7003 1324.8009 26.1181 1325.9925 37.4846 1327.5711 37.6254 1328.8454 36.9334 1329.3455 19.1727 1334.7096 63.3870 1335.3477 19.8900 1338.2241 32.3369 1343.3589 14.1359 1351.0796 24.0044 1362.7720 15.0933 1363.9392 3.2391 1371.7963 1.6022 1373.4723 3.6972 1374.9972 11.8323 1380.5858 7.4133 1382.5306 4.1547 1393.6135 10.4296 1395.8729 5.2693 1399.7923 0.3690 1404.3016 3.9749 1407.2602 5.1350 1410.1509 11.0808 1411.0692 15.1623 1416.0125 1.7874 1425.0426 20.4934 1428.7211 48.6496 1437.0927 3.9151 1440.1713 7.6298 1446.6285 2.3075 1449.3648 16.2450 1485.2126 0.2093 1485.5218 0.2033 1488.7878 0.5848 1489.8068 0.2514 1490.9227 0.7072 1491.0854 1.0309 1492.2541 3.9574 1494.1570 15.3308 1496.6711 3.4489 1497.4898 2.1924 1499.7304 5.8016 1500.1236 3.4461 1508.0709 13.2557 1508.2013 7.8747 1512.9571 5.5726 1514.6364 2.8138 1516.9767 0.3425 1519.6275 5.9639 1521.5118 9.2884 1522.3439 3.5978 1523.6911 10.7768 1525.7151 7.9011 1528.1940 0.0895 1529.5161 1.2608 1531.7751 7.6181 1534.0050 2.1047 1536.9167 1.5440 1539.3499 11.9129 1545.0029 4.7183 1548.5113 2.6790 1550.5211 2.1452 1825.0096 166.7211 2968.5013 19.5106 2990.1026 30.1045 3000.7463 12.1999 3013.9904 4.1095 3015.3609 33.6833 3020.2546 44.9045 3023.6481 3.0256 3029.5738 1.6613 3031.0973 14.9424 3035.8438 35.3970 3037.8794 2.8359 3039.2473 5.1106 3039.8960 5.0797 3040.4873 13.3511 3041.3938 7.8880 3041.7565 24.3789 3043.0645 19.6614 3045.5106 3.5616 3046.0408 4.8411 3046.2742 42.9431 3049.4250 46.1698 3051.3788 20.2951 3053.7645 13.5413 3056.1084 42.3089 3061.7159 19.4032 3063.9351 31.2955 3065.5298 36.6355 3071.4813 17.0577 3073.4037 38.2955 3076.9042 59.7576 3079.5840 73.0784 3085.3800 43.2907 3086.7968 16.0097 3099.6540 44.3002 3101.7819 7.2016 3104.1561 27.6235 3105.8605 33.8722 3106.0917 5.2048 3106.3679 64.4753 3109.1359 40.2589 3109.2076 46.1159 3113.0065 24.4397 3115.8192 8.7784 3116.4048 6.6509 3116.8132 22.6931 3118.4813 38.0000 3119.0052 34.0077 3120.7180 11.1641 3122.2443 28.0269 3123.1949 12.1114 3124.9191 18.6694 3125.1651 13.5736 3128.5718 21.4588 3133.9936 35.4647 3139.4041 51.8893 3142.8041 17.2938 3146.8586 22.8909 3178.6703 20.1676 > 0.17033 GHz 0.03784 GHz 0.03557 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$