NIST 07181519543D 1 1.00000 -1297.32474 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 99 98 0 0 0 0 0 0 0 0999 V2000 -0.2028 -0.4415 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 0.3649 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 1.8822 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 2.6962 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9498 4.2140 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2521 5.0235 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0350 6.5422 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 7.3452 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1324 8.8650 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4430 9.6597 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2441 11.1808 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5596 11.9659 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3700 13.4878 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6987 14.2622 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5138 15.7542 0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9886 16.6304 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8051 18.1225 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1349 18.8947 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9485 20.4169 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2658 21.1986 -0.1913 C 0 0 0 0 0 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0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1452 27.8743 0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2162 27.8761 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7941 29.9522 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7278 29.9533 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2284 30.2129 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2987 30.2023 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8707 32.2734 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8025 32.2863 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3021 32.5532 0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3746 32.5313 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9450 34.6006 -0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8717 34.6240 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3694 34.8919 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4464 34.8620 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5164 37.2200 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0449 36.9635 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9618 36.9933 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 11 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 13 1 0 0 0 0 12 57 1 0 0 0 0 12 58 1 0 0 0 0 13 14 1 0 0 0 0 13 59 1 0 0 0 0 13 60 1 0 0 0 0 14 15 1 0 0 0 0 14 61 1 0 0 0 0 14 62 1 0 0 0 0 15 16 2 0 0 0 0 15 63 1 0 0 0 0 16 17 1 0 0 0 0 16 64 1 0 0 0 0 17 18 1 0 0 0 0 17 65 1 0 0 0 0 17 66 1 0 0 0 0 18 19 1 0 0 0 0 18 67 1 0 0 0 0 18 68 1 0 0 0 0 19 20 1 0 0 0 0 19 69 1 0 0 0 0 19 70 1 0 0 0 0 20 21 1 0 0 0 0 20 71 1 0 0 0 0 20 72 1 0 0 0 0 21 22 1 0 0 0 0 21 73 1 0 0 0 0 21 74 1 0 0 0 0 22 23 1 0 0 0 0 22 75 1 0 0 0 0 22 76 1 0 0 0 0 23 24 1 0 0 0 0 23 77 1 0 0 0 0 23 78 1 0 0 0 0 24 25 1 0 0 0 0 24 79 1 0 0 0 0 24 80 1 0 0 0 0 25 26 1 0 0 0 0 25 81 1 0 0 0 0 25 82 1 0 0 0 0 26 27 1 0 0 0 0 26 83 1 0 0 0 0 26 84 1 0 0 0 0 27 28 1 0 0 0 0 27 85 1 0 0 0 0 27 86 1 0 0 0 0 28 29 1 0 0 0 0 28 87 1 0 0 0 0 28 88 1 0 0 0 0 29 30 1 0 0 0 0 29 89 1 0 0 0 0 29 90 1 0 0 0 0 30 31 1 0 0 0 0 30 91 1 0 0 0 0 30 92 1 0 0 0 0 31 32 1 0 0 0 0 31 93 1 0 0 0 0 31 94 1 0 0 0 0 32 33 1 0 0 0 0 32 95 1 0 0 0 0 32 96 1 0 0 0 0 33 97 1 0 0 0 0 33 98 1 0 0 0 0 33 99 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. > 2015-07-18 > R528108 > B3LYP/6-31G* > 0.0555 debye > -1297.32474013 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 3.8518 0.0002 8.8063 0.0011 9.4428 0.0001 16.6790 0.0039 17.9601 0.0010 28.0584 0.0021 29.2401 0.0034 33.6380 0.0002 36.7596 0.0009 40.9392 0.0014 45.6435 0.0084 52.6382 0.0024 55.0209 0.0004 57.7347 0.0122 64.2515 0.0048 70.7048 0.0148 77.1728 0.0059 83.1204 0.0031 85.9130 0.0172 91.0708 0.0211 96.9410 0.0082 108.7017 0.0001 110.9242 0.0010 117.6783 0.0241 120.6749 0.0094 127.3340 0.0003 134.4358 0.0046 137.2294 0.0130 140.7836 0.0077 146.0132 0.0521 147.9343 0.0186 153.9290 0.0065 156.9850 0.0197 158.5721 0.0028 163.6412 0.0046 172.2913 0.0005 172.8629 0.0023 173.4509 0.0001 176.1523 0.0007 196.8406 0.0155 212.2015 0.2123 222.9795 0.0008 251.3819 0.0020 253.4423 0.0014 261.8803 0.0154 270.9740 0.0014 286.5242 0.3302 298.7028 0.9410 330.3524 0.0455 333.0521 0.0521 361.2925 0.3974 383.2846 0.0389 403.1888 0.1878 429.3751 0.0398 437.5667 0.2980 464.3231 0.0133 468.5637 0.3712 501.4176 0.4272 502.8352 0.0447 516.4138 0.1153 518.7965 0.0237 539.0822 1.0081 559.6137 0.0001 737.7753 0.2323 737.7963 0.0639 737.8325 0.0105 738.1576 4.9856 738.3778 11.5339 738.8764 4.4472 739.5263 0.0339 743.2273 0.0841 743.9916 0.9299 752.4102 0.2135 754.1069 0.5438 766.3823 0.4624 772.7262 0.1660 785.6368 0.1480 797.7517 0.1738 812.0544 0.6451 826.1224 0.1622 848.2757 0.2538 859.3086 0.0798 891.9293 0.7325 895.8384 0.2209 905.1335 1.5013 905.4503 1.5209 933.5503 0.0855 938.1519 0.3117 969.0758 0.1448 980.9997 0.6983 983.3894 0.1083 984.9740 0.1688 987.3524 0.0261 990.3852 0.1059 1000.3687 0.1829 1007.1281 0.0281 1008.4353 0.6423 1013.9879 1.6026 1016.2556 18.7315 1018.7621 0.9531 1024.2617 1.9018 1028.7469 0.5672 1036.3817 0.3230 1041.8325 0.0523 1044.8908 0.6487 1048.6740 0.0664 1051.9058 0.7640 1060.3423 0.0154 1062.5379 0.1716 1064.7731 1.2459 1068.4156 1.0359 1070.6795 0.0948 1071.1385 0.2226 1072.9079 0.0148 1073.4743 0.1272 1073.7555 0.2397 1075.2518 0.0132 1075.6473 0.0123 1076.2589 0.0169 1076.7248 0.1892 1077.5587 0.4020 1083.7407 3.5429 1092.6012 2.8852 1115.2027 1.2009 1122.3795 0.1167 1124.0065 1.4371 1151.9327 1.2190 1152.6471 1.6538 1198.0135 0.0010 1220.5398 0.0213 1221.9199 0.1887 1225.6322 8.1169 1228.9302 3.5700 1233.3829 0.5116 1239.3676 0.0411 1246.1083 0.0075 1251.0015 0.0016 1255.3004 0.0304 1262.5593 0.2613 1268.4269 2.7867 1272.1501 0.0028 1281.2553 2.6873 1286.6327 0.2928 1291.0706 0.0905 1292.8359 0.0606 1305.8565 0.5336 1310.3250 0.0709 1311.7406 0.0266 1313.4717 2.1590 1325.3298 0.0931 1326.7034 0.0418 1333.0113 2.2909 1334.6032 0.0615 1336.4952 0.5569 1336.8130 0.2562 1338.1607 0.3600 1340.5262 0.0754 1340.8745 0.1031 1342.7861 0.0956 1345.4822 0.0410 1346.7080 0.0963 1349.4790 0.1730 1349.8961 0.1943 1351.6298 0.3727 1353.0350 0.4620 1353.8698 1.2040 1355.0733 0.0867 1356.3755 0.1527 1357.2744 0.0533 1357.5323 0.0497 1357.9232 0.0658 1360.5408 0.2909 1371.6733 0.4962 1381.0160 1.2483 1389.9634 0.1114 1398.2374 0.6440 1405.5134 0.0449 1411.0973 0.2875 1417.0586 0.1646 1419.0770 0.8551 1424.2858 0.0864 1424.3855 0.1924 1426.0110 0.1307 1426.1117 0.0768 1427.2280 0.2610 1428.6623 0.0111 1429.2937 0.2454 1429.3222 0.0170 1429.8487 0.2927 1441.8495 0.9812 1444.2924 1.0084 1507.3561 2.7130 1508.1708 0.0004 1512.1168 0.0113 1512.2986 0.0039 1512.3318 0.0272 1512.6758 0.0471 1513.4402 0.0308 1513.9795 0.1207 1514.1266 0.0702 1515.0478 0.0286 1515.5045 0.0543 1516.0602 0.0313 1516.8071 0.0688 1517.4291 0.2736 1517.5512 0.0226 1518.6440 0.3686 1520.9889 0.2470 1522.2557 0.0900 1525.8283 0.2587 1526.4353 0.4504 1530.2613 5.2979 1530.8791 0.4716 1531.0041 1.2613 1531.4065 4.8782 1535.1057 0.6541 1536.0632 0.2376 1538.9712 0.0649 1540.3868 1.0825 1542.1979 1.1899 1543.7375 0.0857 1544.6294 0.0433 1545.9199 5.8684 1546.1725 6.9271 1754.3155 0.0000 3004.1205 39.7678 3004.7901 1.0216 3009.1322 0.0407 3009.2079 0.1355 3009.2659 0.1592 3009.4347 0.2870 3009.9442 0.5820 3010.2393 0.6675 3010.7202 0.8019 3010.9689 0.7796 3011.5684 1.5513 3011.8292 0.0815 3012.5625 2.7889 3013.1544 0.5587 3013.6503 0.3457 3014.0271 0.1858 3014.4816 0.9335 3014.6405 2.4957 3017.3242 0.1271 3017.7549 3.0901 3020.5570 2.1687 3021.7458 0.4709 3023.6848 0.4752 3025.3428 1.5046 3026.3307 0.0255 3027.9304 15.2277 3028.2211 20.9059 3029.3381 99.3328 3029.4147 640.6640 3030.0130 8.1796 3030.0690 0.0109 3030.0828 3.7060 3030.2627 6.5364 3030.4487 6.7210 3031.3331 8.0958 3031.5102 8.1671 3033.4345 4.1211 3033.6361 6.1174 3036.3556 3.3038 3037.4341 3.5334 3040.1353 2.3148 3041.3952 44.0406 3041.4982 43.9577 3042.6796 3.1682 3045.1935 3.0946 3048.5257 7.4880 3049.5793 4.6329 3052.8073 5.2539 3053.4678 1.4199 3058.3953 0.6999 3058.7480 1.1109 3063.8850 1.3814 3065.2649 3.7241 3069.0691 6.7405 3071.2974 6.3414 3073.6589 7.0155 3076.3185 66.8330 3077.3389 84.7423 3079.4676 87.9498 3079.5850 623.2326 3105.8449 68.9011 3106.0779 70.5719 3110.3447 45.8755 3110.4852 45.9334 3121.4157 0.0004 3126.9785 68.8647 > 2.28485 GHz 0.00738 GHz 0.00737 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$