NIST 07141512013D 1 1.00000 -3836.94579 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 82 82 0 0 0 0 0 0 0 0999 V2000 3.4417 -2.8331 -5.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4026 -2.9990 -6.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1922 -3.0753 -4.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1339 -3.3988 -5.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7353 -2.6814 -8.2571 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.9197 -3.4544 -3.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8808 -3.6074 -4.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 -4.1269 -4.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1481 -3.5436 -3.1943 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9534 -5.0835 -4.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3939 -9.8188 8.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -9.9858 6.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 -2.1586 -2.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -1.1218 -3.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 0.3106 -3.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3243 1.3534 -3.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1103 2.7913 -3.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9390 3.8264 -4.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7265 5.2676 -3.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5655 6.2977 -4.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3530 7.7408 -3.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1979 8.7684 -4.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 10.2076 -4.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4416 -4.1526 -2.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3014 -5.4410 -2.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6349 -5.2549 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5340 -6.5600 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8599 -6.3933 1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 -7.6978 2.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0999 -7.5366 3.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 -8.8406 4.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6491 -8.6823 5.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4257 -2.5300 -5.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9989 -2.9694 -3.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 -3.5628 -6.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 -3.6536 -2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -10.7664 8.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4251 -9.4608 7.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8576 -9.0917 8.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 -10.3770 6.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 -10.7453 6.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1631 -2.0999 -1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1463 -1.9287 -2.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4491 -1.1911 -4.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7978 -1.3705 -3.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7719 0.3677 -1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4409 0.5616 -3.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0668 1.2912 -4.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3930 1.1016 -3.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3587 2.8519 -2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0432 3.0472 -3.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6942 3.7614 -5.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0058 3.5702 -4.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9648 5.3320 -2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6611 5.5272 -3.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3302 6.2302 -5.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6308 6.0385 -4.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5844 7.8090 -2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2888 8.0029 -4.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9681 8.6997 -5.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2613 8.5077 -4.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5961 10.9157 -4.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2333 10.3166 -3.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9310 10.5100 -4.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0013 -3.4055 -2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0014 -4.3661 -3.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3114 -5.8533 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7467 -6.1744 -2.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 -4.8361 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1992 -4.5134 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5424 -6.9768 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9794 -7.3039 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1533 -5.9879 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 -5.6408 2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7906 -8.1003 2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2318 -8.4516 1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9169 -7.1410 3.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6407 -6.7781 4.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0452 -9.2349 4.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5113 -9.5997 3.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6677 -8.2907 5.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 -7.9219 6.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 7 8 1 0 8 9 1 0 8 10 2 0 9 13 1 0 9 24 1 0 11 12 1 0 12 32 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 1 2 1 0 2 4 2 0 4 7 1 0 7 6 2 0 6 3 1 0 1 3 2 0 1 33 1 0 3 34 1 0 4 35 1 0 6 36 1 0 11 37 1 0 11 38 1 0 11 39 1 0 12 40 1 0 12 41 1 0 13 42 1 0 13 43 1 0 14 44 1 0 14 45 1 0 15 46 1 0 15 47 1 0 16 48 1 0 16 49 1 0 17 50 1 0 17 51 1 0 18 52 1 0 18 53 1 0 19 54 1 0 19 55 1 0 20 56 1 0 20 57 1 0 21 58 1 0 21 59 1 0 22 60 1 0 22 61 1 0 23 62 1 0 23 63 1 0 23 64 1 0 24 65 1 0 24 66 1 0 25 67 1 0 25 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 27 72 1 0 28 73 1 0 28 74 1 0 29 75 1 0 29 76 1 0 30 77 1 0 30 78 1 0 31 79 1 0 31 80 1 0 32 81 1 0 32 82 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. > 2015-07-14 > U308630 > B3LYP/6-31G* > 4.3421 debye > -3836.94579453 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 6.2047 0.0092 9.5844 0.0197 12.8541 0.1083 19.9136 0.1183 25.7716 0.1559 27.6222 0.1531 28.9162 0.0483 30.1923 0.1168 36.6209 0.0480 48.6469 0.1633 49.3748 0.9207 66.8201 0.2424 70.0881 0.4493 74.8563 0.0176 76.1966 0.0123 79.4168 0.2261 98.9852 0.4417 107.7436 0.2682 113.9987 0.2118 117.7157 0.6025 121.5953 0.1436 125.1238 0.0463 131.0385 0.9945 140.8359 0.9899 144.1598 0.0866 161.1105 0.1426 162.5241 0.0535 165.4013 0.0080 169.1169 0.0112 170.9454 0.0222 182.2951 0.0735 186.3627 0.6481 199.7286 0.3193 214.3590 0.4888 249.8725 0.2090 251.7642 0.0050 251.9655 0.0105 260.0648 1.8662 284.7169 0.8577 299.6305 0.2461 318.2814 1.7722 331.7491 5.9028 347.9916 2.8418 372.7347 1.6153 385.2056 8.7705 390.5559 0.8844 408.0577 1.0923 427.6472 1.5223 444.6787 2.2241 467.8703 2.8636 486.2098 1.3781 489.6040 0.6155 500.6002 0.1278 512.8841 0.3618 561.0452 3.5243 598.1048 3.7202 656.2916 3.3878 694.2396 52.5321 706.9750 5.7867 737.6135 7.3259 738.0599 2.5057 738.4525 5.8101 738.7080 1.5841 741.5393 2.1247 743.1717 5.4763 752.4433 6.8290 755.5149 2.4076 767.2458 23.4065 773.7596 7.2994 784.5728 4.2762 808.3110 2.2888 817.7836 18.1354 829.0557 0.9488 857.3094 0.5349 863.9186 5.6470 886.7400 1.3426 904.5709 1.8447 905.0280 1.4652 911.4182 1.9319 926.9414 8.6912 935.6954 1.3937 947.4713 1.2925 961.5992 0.8395 985.7470 1.9630 988.7281 0.8841 992.5282 0.4719 998.5878 0.8390 1004.4918 0.6332 1007.9033 0.8164 1010.7856 2.0069 1015.9625 2.1166 1028.3121 1.1328 1032.9955 0.9799 1039.8425 1.8709 1043.2481 0.2245 1057.0356 0.3728 1060.5164 1.6485 1062.8242 0.8529 1068.2860 0.5761 1070.8916 0.1724 1073.9618 0.0278 1074.8619 0.3311 1075.6630 0.1081 1079.7960 0.0285 1081.5621 0.4687 1096.2259 12.8942 1100.0798 4.9497 1101.2905 5.7019 1122.0667 8.6121 1138.2738 24.1330 1145.4584 23.2844 1150.7795 2.7664 1152.5769 3.2856 1202.2346 1.1656 1216.4900 14.7123 1217.9847 9.5771 1227.7806 4.3567 1230.2476 12.1096 1239.7931 3.9663 1247.4937 9.5379 1256.2467 24.1166 1260.5960 13.8101 1275.6890 0.9278 1282.2109 3.5300 1286.3154 47.2434 1293.3015 6.6589 1311.6164 6.6652 1312.8505 48.6592 1315.5939 5.0426 1319.0701 0.9734 1322.4243 1.1533 1334.8325 46.4470 1338.1052 2.2106 1339.0054 1.7479 1343.7929 2.1401 1345.3283 1.9731 1346.4242 6.5298 1347.3687 1.0088 1348.0461 3.9748 1349.6091 14.9849 1352.3917 1.9095 1354.9762 0.0834 1355.8128 1.1394 1356.2064 8.9371 1357.1156 0.9105 1367.1323 7.0340 1380.2408 5.9649 1393.6887 4.3985 1404.5141 21.4538 1411.8163 64.2424 1415.4969 17.8379 1422.7159 5.3204 1424.6699 10.9008 1426.2372 3.5857 1427.3998 0.4943 1428.2298 0.7840 1428.2550 1.2880 1430.1436 14.8064 1441.0589 1.0522 1443.0348 1.0605 1446.8887 42.9822 1462.5713 93.9985 1504.0375 4.3700 1513.1322 0.0978 1513.2452 0.7974 1513.4401 0.5145 1513.7588 0.0150 1515.5593 3.6114 1515.9836 0.3023 1516.5404 3.3586 1516.9851 0.3266 1517.3552 3.1297 1518.3625 0.9539 1519.5436 1.4092 1523.4715 6.8932 1524.0055 1.9773 1528.9785 6.0037 1530.1874 5.5061 1530.4764 5.8617 1530.5837 0.6180 1534.3866 8.8457 1537.1278 1.6523 1539.0716 5.6720 1542.4402 0.0821 1542.9030 2.1575 1545.6170 6.2025 1545.9841 5.0365 1620.3828 35.9843 1647.0398 3.5352 1728.2427 240.1476 3008.9540 6.4296 3009.9047 0.7412 3010.2186 0.0798 3010.8673 1.0917 3011.3339 0.8859 3012.2173 0.1322 3013.7397 2.3114 3014.1107 0.2201 3014.8771 4.8333 3015.1310 3.7820 3020.1118 0.1305 3020.3082 0.4789 3025.6395 15.1506 3025.8392 37.6047 3028.9338 155.1020 3029.5175 164.4072 3030.3942 5.7868 3030.6380 12.1683 3032.0352 0.3921 3032.1813 1.5202 3033.7862 20.2055 3035.2805 2.2081 3036.5021 41.3593 3037.6024 12.4077 3040.5175 0.4264 3041.2322 42.3980 3041.4933 44.4009 3044.2726 17.6564 3049.0361 0.2752 3051.9233 6.4194 3058.3664 7.5849 3061.4581 9.9826 3061.6107 33.1922 3067.1311 6.0162 3069.8650 5.8434 3070.4067 18.1214 3075.6747 81.5060 3077.0860 221.2392 3082.4015 157.0306 3100.2882 33.6047 3105.6642 66.0859 3105.7740 72.8933 3110.5173 46.7919 3110.7398 44.4674 3118.2217 31.3173 3151.7258 25.0905 3193.2172 5.5681 3208.5809 10.6838 3229.5342 3.9082 3235.5904 0.3814 > 0.06777 GHz 0.02711 GHz 0.02068 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$