NIST 07081513473D 1 1.00000 -550.36382 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 42 41 0 0 0 0 0 0 0 0999 V2000 122.0905 10.0281 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 120.7616 9.2726 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 120.9266 7.7474 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 121.9346 11.5539 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 119.6009 6.9829 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 123.2753 12.2981 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 119.7742 5.4587 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 123.1227 13.7941 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 118.4513 4.6875 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 123.6570 14.6578 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 118.6293 3.1638 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 123.5111 16.1549 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 117.3043 2.3991 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 124.8580 16.8790 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 122.5942 9.7136 1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 122.7593 9.7338 -0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 120.2543 9.5875 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 120.0950 9.5629 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 121.4477 7.4364 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 121.5836 7.4571 -0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 121.4480 11.8797 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 121.2606 11.8502 1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 119.0765 7.2934 -0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 118.9457 7.2702 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 123.7618 11.9474 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 123.9451 12.0225 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 120.3092 5.1514 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 120.4216 5.1711 -0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 122.5096 14.1828 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 117.9137 4.9930 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 117.8044 4.9727 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 124.2716 14.2697 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 119.1713 2.8599 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 119.2704 2.8777 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 123.0360 16.5106 -1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 122.8361 16.4304 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 117.4662 1.3150 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 116.7545 2.6545 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 116.6556 2.6379 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 124.7243 17.9669 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 125.3400 16.5914 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 125.5470 16.6290 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 2 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 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. > 2015-07-08 > 41446-68-8 > B3LYP/6-31G* > 0.0522 debye > -550.363822639 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.4092 0.0038 24.9759 0.0046 36.8511 0.0105 38.0399 0.0235 68.6808 0.0560 72.9151 0.0221 81.6653 0.0142 107.3462 0.0721 125.7777 0.0585 129.1611 0.0371 132.5727 0.1368 161.3809 0.0041 162.7896 0.0033 188.4673 0.0162 216.9007 0.1043 222.6950 0.1888 252.0197 0.0011 302.7703 0.1138 313.6247 0.8190 341.9459 0.0597 388.3521 0.1840 456.7205 0.4858 473.0872 0.4005 516.7428 1.1263 537.1137 0.1515 737.7266 5.8415 738.3790 0.1679 744.6831 1.1790 760.6779 0.3829 775.1212 0.9594 803.5589 2.2273 831.3749 0.5164 863.8135 0.1470 904.7281 2.0197 908.0705 1.0295 931.5150 2.0841 983.3625 0.7705 990.6555 0.2578 1003.0636 0.1347 1016.8267 21.2049 1020.5392 1.7001 1025.5881 1.0966 1047.6490 0.5733 1050.2241 2.0272 1065.5429 0.5150 1070.4806 1.2125 1071.9048 0.5692 1075.5791 2.1074 1093.1903 2.2138 1104.6849 2.5012 1121.0048 0.4539 1149.5344 1.6957 1198.5510 0.1804 1225.8820 0.0562 1236.2035 6.1542 1254.0508 0.0061 1271.8850 0.0745 1285.0860 0.2377 1295.3685 0.1589 1311.4674 4.2777 1317.2711 0.1507 1332.8966 0.7735 1337.7890 2.0176 1341.9637 2.7391 1345.0678 0.6752 1348.0330 1.1318 1353.5201 3.1476 1354.2322 0.1788 1355.7858 3.1689 1377.9715 0.1401 1396.6227 2.3163 1409.6461 0.3127 1419.9058 0.6306 1424.7874 0.0206 1426.0671 0.4857 1434.6562 0.7039 1442.1312 1.0031 1507.3479 1.7539 1510.6983 2.2500 1512.5382 0.0259 1513.1639 0.0397 1515.8935 0.0081 1516.7803 0.4071 1522.1968 0.3853 1527.8094 5.2134 1528.9911 0.5492 1530.4649 5.5619 1535.8581 0.7586 1536.8648 3.0765 1541.4048 0.1886 1545.1182 4.8285 1755.1441 0.0832 3005.0455 20.2162 3009.2505 0.1592 3009.9183 0.4530 3012.0857 4.8670 3013.1744 3.4313 3016.5650 4.9884 3016.9088 27.1769 3022.2070 4.1434 3026.7688 4.0449 3028.8212 213.1422 3029.8971 2.4928 3031.8758 17.4819 3035.7914 6.3696 3040.8449 44.2966 3042.8583 3.2501 3045.5538 38.7660 3050.1754 9.6475 3055.9873 1.8159 3064.9227 8.6404 3065.6315 5.6147 3073.2946 43.1526 3079.6143 209.8455 3105.2705 70.3144 3109.8901 46.0042 3111.1573 30.6535 3119.0262 31.2828 3120.8855 8.8695 3126.3293 82.0017 > 5.18170 GHz 0.09709 GHz 0.09646 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$