NIST 07021420453D 1 1.00000 -449.66885 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 34 33 0 0 0 0 0 0 0 0999 V2000 0.8335 0.9232 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 1.6862 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5611 2.2347 -1.2579 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 3.6672 -1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 1.9612 -2.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4902 -0.2887 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0495 0.5107 2.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1047 0.5072 -2.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8608 0.2861 -4.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 4.0319 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2489 5.5184 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6348 1.6050 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 0.9940 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 2.4926 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 3.9966 -2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 4.2582 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2301 2.5972 -3.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2552 2.2557 -2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 -0.7796 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0323 0.0157 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 -1.0343 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3865 1.3798 2.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6965 -0.0066 2.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7724 -0.1719 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5052 -0.1694 -2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 0.2430 -3.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7843 -0.7558 -4.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 0.9185 -5.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 0.5235 -4.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 3.7948 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7735 3.4138 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9691 5.7704 0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6998 5.7871 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 6.1550 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 1 7 1 0 3 4 1 0 5 8 1 0 8 9 1 0 3 5 1 0 4 10 1 0 2 3 1 0 10 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 6 21 1 0 7 22 1 0 7 23 1 0 7 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 10 31 1 0 11 32 1 0 11 33 1 0 11 34 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. > 2014-07-02 > R12953 > B3LYP/6-31G* > 0.5134 debye > -449.668854542 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 48.1631 0.0072 65.4749 0.0240 74.4273 0.0635 88.3304 0.0571 105.4805 0.1020 120.4851 0.0530 157.1997 0.4429 205.9594 0.6338 239.1310 0.0961 241.2560 0.0622 243.9358 0.0836 253.3271 0.3474 274.3384 0.0249 297.6314 0.0357 325.0148 1.2505 341.0342 0.9196 383.0076 1.7139 402.8092 0.1795 450.7280 2.6768 502.4929 0.5635 574.2334 0.8349 764.0882 1.3497 775.2404 2.0231 825.6360 1.8167 864.4326 12.6764 892.3231 1.6170 897.6687 0.8854 906.3564 3.2888 919.1472 3.9699 938.4064 2.3746 954.7556 0.6359 966.0681 2.6753 978.4422 0.2529 1045.1749 4.0564 1054.7286 3.8963 1095.1509 62.1270 1112.3903 32.3302 1126.4766 1.9853 1148.8988 3.5861 1157.4028 3.0481 1174.1698 8.9647 1209.3344 0.9254 1233.7463 17.3554 1236.1713 9.4825 1291.0686 4.2348 1303.7041 6.5578 1324.2221 0.3327 1337.5181 6.8276 1345.8890 11.1559 1358.3469 1.0115 1362.6333 7.2041 1372.7371 6.2066 1393.3306 2.5724 1416.8948 5.4681 1424.6239 20.5069 1425.5643 6.2440 1440.9445 0.8472 1441.3077 2.0272 1446.1481 8.4017 1466.7625 0.9524 1512.5702 2.1413 1512.9294 0.6857 1521.5411 0.6479 1523.1951 0.0742 1525.6325 1.1869 1528.1498 2.7649 1530.4907 4.7293 1530.9911 7.8699 1533.5511 3.6621 1534.8738 4.1421 1541.0551 2.7028 1545.4143 15.1057 1547.3548 2.3208 2898.5525 53.8013 2916.9647 100.0494 2961.9624 65.7775 3033.6108 31.1057 3038.6962 19.4692 3042.5698 37.0497 3042.9498 22.9394 3043.5749 21.8957 3047.8006 15.2915 3051.9693 10.0003 3052.1719 22.1476 3064.5420 57.2866 3065.6767 21.0726 3083.5729 1.2068 3084.9919 18.0137 3094.3839 14.6231 3101.6534 61.0137 3109.4274 33.6047 3110.2570 38.7589 3110.7150 121.3111 3115.0609 39.2103 3115.9731 44.9827 3134.1089 25.2894 > 0.95586 GHz 0.69578 GHz 0.44960 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$