NIST 07091502283D 1 1.00000 -444.84002 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 26 0 0 0 0 0 0 0 0999 V2000 1.2283 -0.5335 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0198 -1.1538 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 -0.5002 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2239 0.7308 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0302 1.3279 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 0.7148 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 -1.1097 0.4339 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4823 1.3932 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 -2.5092 1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8820 -1.4966 1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0422 -1.9874 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1222 -0.9784 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 1.2203 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0477 2.2910 -1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9515 0.8866 -1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2197 1.3852 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2922 2.4292 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6879 -3.2123 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 -2.9443 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2359 -2.4499 2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4453 -0.7892 2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9746 -1.4496 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5695 -2.5147 2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6131 -3.0070 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1299 -2.0840 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8402 -1.5602 -1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 7 10 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 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. > 2015-07-09 > 81506-16-3 > B3LYP/6-31G* > 0.7469 debye > -444.840016671 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 52.5029 0.7825 96.3352 0.0354 126.9862 0.1196 168.8836 1.8883 178.2016 0.0027 201.1965 1.7428 216.4095 1.5352 226.8790 0.2559 241.9501 0.4535 297.0664 0.1406 317.9528 5.2655 360.1393 3.0040 374.5125 4.5861 491.2490 0.3016 506.6073 3.0137 526.5199 0.6110 558.3576 0.1982 584.4041 2.1452 637.3879 0.9491 778.2632 0.1473 787.2803 26.2315 792.1509 1.0457 901.1278 0.2028 934.1570 3.6836 965.8960 0.0869 972.5147 25.3603 1018.4726 3.2429 1056.9578 0.6727 1073.1748 8.6659 1077.1387 0.4855 1087.4570 9.3917 1124.3453 35.5588 1131.1202 7.9491 1175.7368 22.9590 1183.5899 2.5278 1199.9568 0.7842 1251.1657 27.0691 1278.8145 1.7112 1289.1054 1.8831 1328.6003 2.1038 1361.5281 24.9186 1442.2468 0.9120 1445.2818 0.2485 1465.3475 2.1404 1473.0757 22.6254 1492.9386 4.2346 1502.8443 4.0930 1504.6342 8.1549 1511.1492 2.9954 1514.3900 8.3557 1527.2459 15.4251 1528.6935 9.6550 1533.2156 16.6014 1544.3450 21.2810 1559.4683 3.5897 1637.1991 1.3050 1649.7403 0.6395 2949.2210 84.1698 2977.1865 105.0076 3043.8699 30.4894 3046.2431 50.0505 3048.8757 42.2889 3057.9210 51.9950 3100.5015 24.5569 3105.6460 19.4920 3124.5258 19.8846 3125.8710 25.1901 3131.3460 23.9499 3134.6260 15.3375 3171.5883 1.9224 3178.9771 31.0185 3200.4934 33.9117 > 1.46203 GHz 1.08262 GHz 0.70893 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$