NIST 07011515433D 1 1.00000 -772.97540 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 38 40 0 0 1 0 0 0 0 0999 V2000 5.2667 5.0375 3.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0451 3.5632 3.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9841 2.6029 3.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 3.1140 3.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6137 5.6001 3.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1179 2.0916 3.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7495 2.2304 1.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1556 2.0386 4.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6555 3.7142 2.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8031 6.1328 5.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7011 5.5939 2.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9963 1.2334 3.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6259 1.3768 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8427 1.5773 4.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 3.2533 2.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 6.6422 5.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9417 6.1034 3.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7538 0.8737 1.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 2.1844 3.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1165 6.6292 4.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1513 5.1061 2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 5.6498 3.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3142 3.5210 4.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3197 2.3745 4.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8636 2.5984 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8650 1.5564 5.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9485 4.5542 2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9672 6.1553 5.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5741 5.1829 1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8697 0.8480 3.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4236 1.0978 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 0.7449 5.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6329 3.7370 2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1644 7.0551 6.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7717 6.0903 2.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4343 0.2046 1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 1.8283 3.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0812 7.0293 4.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 23 1 1 0 0 0 3 6 2 0 0 0 0 4 8 2 0 0 0 0 5 10 2 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 3 1 0 0 0 0 7 25 1 0 0 0 0 8 14 1 0 0 0 0 8 26 1 0 0 0 0 9 4 1 0 0 0 0 9 27 1 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 11 5 1 0 0 0 0 11 29 1 0 0 0 0 12 18 2 0 0 0 0 12 30 1 0 0 0 0 13 7 2 0 0 0 0 13 31 1 0 0 0 0 14 19 2 0 0 0 0 14 32 1 0 0 0 0 15 9 2 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 34 1 0 0 0 0 17 11 2 0 0 0 0 17 35 1 0 0 0 0 18 13 1 0 0 0 0 18 36 1 0 0 0 0 19 15 1 0 0 0 0 19 37 1 0 0 0 0 20 17 1 0 0 0 0 20 38 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. > 2015-07-01 > 1520-42-9 > B3LYP/6-31G* > 0.0744 debye > -772.975398735 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 23.1865 0.0161 32.1392 0.0678 36.9619 0.0504 47.9992 0.0330 60.3649 0.0517 67.2072 0.0690 132.4728 0.2863 158.2973 0.1639 222.8726 0.7293 234.3026 0.2968 254.3980 0.2812 295.9977 0.3108 365.3898 0.2389 406.2211 0.0638 415.3052 0.0773 416.8169 0.1329 418.4163 0.0536 482.5579 1.5522 511.4146 0.7337 552.3580 9.1913 573.1876 19.0948 603.5058 7.2425 633.5878 0.4102 636.7590 0.1078 637.0973 0.2617 654.3110 2.9714 714.0125 18.8879 716.3460 45.3826 717.0924 12.7326 748.9344 20.6309 769.3182 5.3223 770.2879 25.4562 804.4119 11.3305 822.7157 0.5519 859.0626 0.0392 860.4083 0.0930 862.4887 0.0198 884.2641 0.1949 919.8817 2.0329 922.3173 0.5105 936.8756 2.9378 965.7756 0.2083 966.9593 0.0904 967.1047 0.0884 975.3166 2.6218 992.5394 0.3786 993.9744 0.0981 994.7658 0.5195 1018.0949 1.0589 1018.5061 0.7114 1018.7229 0.3600 1032.7623 3.1498 1059.5951 2.3615 1060.2914 4.6885 1062.7960 1.6724 1106.5951 8.5099 1112.3089 0.1798 1121.9608 4.1501 1190.3064 1.6874 1192.2748 0.0095 1193.2527 0.0084 1194.0284 1.2825 1207.5466 0.0835 1215.4205 0.6509 1216.1705 0.1781 1218.3279 0.4787 1228.9007 0.2458 1236.2590 0.7014 1284.6287 1.0977 1317.4742 1.7775 1358.0049 2.2519 1360.7893 0.0605 1365.1130 1.0574 1367.1094 0.5267 1371.4457 1.7625 1386.2002 1.1789 1392.7961 1.4161 1497.2615 7.7742 1501.8576 5.3552 1502.4665 3.5725 1522.6671 1.9625 1544.1267 16.2450 1546.3605 1.7001 1548.1256 18.6360 1641.5880 3.7726 1643.7701 0.6111 1644.4755 1.0448 1660.5358 10.1679 1664.9635 9.8116 1665.8625 1.1261 3036.9486 7.1195 3048.4073 29.6077 3092.0123 19.9089 3169.5360 9.6561 3175.1230 6.1420 3176.4027 4.4422 3180.0136 0.8986 3181.4084 0.2277 3182.5823 0.1776 3188.9842 14.4346 3190.7027 13.9535 3192.5641 22.9437 3197.3394 36.3248 3197.8074 42.8649 3202.7006 42.7434 3207.9332 16.5995 3208.0861 29.5339 3210.2228 14.7242 > 0.49366 GHz 0.23908 GHz 0.18416 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$