NIST 07021507023D 1 1.00000 -1076.70051 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 44 50 0 0 0 0 0 0 0 0999 V2000 2.9682 9.3706 2.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1660 9.8420 2.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1814 8.9473 3.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 8.0160 2.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8363 7.0857 2.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0479 7.5627 2.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6627 5.6473 2.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1348 6.6205 3.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7343 4.7266 2.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9619 5.2099 2.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5674 3.3377 2.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0135 4.3007 3.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3237 7.0474 3.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 5.1475 1.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 3.7704 1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3349 2.8383 1.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0763 3.3125 0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0973 1.4704 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6411 2.4637 2.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9009 1.0484 0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8769 1.9766 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2532 4.7748 3.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3916 6.1699 4.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3425 3.9294 4.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5942 6.6662 4.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6339 5.8182 4.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5029 4.4353 4.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8086 2.9233 2.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1607 10.0582 2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3039 10.9017 3.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0991 9.3383 3.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8789 7.6769 1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4841 8.0976 3.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6757 5.8108 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 4.0409 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8610 0.7290 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5438 1.4011 2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7480 -0.0067 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0615 1.6362 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2776 2.8619 3.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6787 7.7344 4.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5503 6.2081 5.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3208 3.7625 4.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5917 2.2072 3.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 3 6 2 0 0 0 0 3 31 1 0 0 0 0 4 1 1 0 0 0 0 4 32 1 0 0 0 0 5 4 2 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 5 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 9 1 0 0 0 0 11 16 2 0 0 0 0 12 28 1 0 0 0 0 13 23 2 0 0 0 0 13 33 1 0 0 0 0 14 7 1 0 0 0 0 14 34 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 16 18 1 0 0 0 0 17 15 1 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 11 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 17 2 0 0 0 0 21 39 1 0 0 0 0 22 12 2 0 0 0 0 23 22 1 0 0 0 0 23 25 1 0 0 0 0 24 22 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 24 2 0 0 0 0 27 43 1 0 0 0 0 28 19 2 0 0 0 0 28 44 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. > 2015-07-02 > 192-47-2 > B3LYP/6-31G* > 0.0077 debye > -1076.70050947 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 23.0132 0.0000 52.2051 0.0190 55.1097 0.4750 68.4632 0.0001 116.6987 0.9104 130.2862 0.0000 159.0386 0.1793 195.7491 0.1707 205.1155 0.0848 251.4532 0.7612 263.3422 0.0003 292.2824 0.1463 308.3748 0.1808 309.8819 0.0907 329.1750 0.0001 342.5720 0.4331 392.4570 0.1550 431.1282 0.0147 431.5750 0.3104 478.8398 0.0010 480.5950 7.4120 482.9198 0.5545 493.1628 1.5732 525.2676 2.8315 534.0156 0.5294 543.2817 0.0003 560.4401 0.0002 575.8759 4.8779 579.1619 1.5469 584.6807 1.6836 617.0979 2.4686 625.0801 13.3723 653.3567 0.0002 654.7342 1.3976 669.7415 0.6362 681.6369 3.7543 693.4343 8.6363 729.8269 2.6078 730.3063 0.0103 749.3404 5.0374 759.6514 0.0007 764.3985 15.0580 773.4937 0.2357 774.4805 99.8859 809.4488 0.0026 815.8085 0.0664 829.6545 6.1463 851.8887 1.2650 852.7960 24.2823 868.3607 0.0054 869.8856 3.2031 883.8319 19.1758 892.8526 0.0212 894.7208 1.8419 901.0414 0.5611 924.7297 0.0002 934.7076 1.7804 945.2261 5.3235 953.9158 0.0003 958.1355 0.6335 968.8505 1.2918 974.6047 0.0002 982.8959 0.2217 983.7611 0.0007 1060.9982 4.0669 1064.9027 0.7518 1081.8265 1.8027 1087.4496 3.5992 1103.6528 0.1983 1124.7492 2.4127 1167.7032 0.7876 1169.2470 0.8429 1192.4669 0.4807 1201.6059 1.9820 1206.8033 1.5211 1212.5422 0.0130 1212.9077 0.1166 1251.2781 1.4531 1254.0447 0.0026 1275.8788 7.2055 1287.5409 0.1719 1298.0165 1.6215 1315.8487 6.6852 1327.0983 9.6844 1352.6907 3.3499 1354.6364 4.7877 1371.9466 0.5936 1379.1463 0.1222 1393.5349 0.0581 1411.3264 0.3697 1415.2535 0.5807 1431.0752 2.5589 1444.8236 2.2830 1445.5236 0.2167 1478.3863 2.9817 1490.0136 5.1460 1514.1873 13.4203 1518.9380 1.0553 1526.9417 8.5361 1549.7310 29.0312 1566.4241 0.0041 1582.2412 0.3328 1622.5300 0.4375 1625.6544 1.1721 1638.1021 2.0918 1649.7342 0.4886 1663.9964 0.0980 1666.0550 0.1555 1669.9368 0.7651 1674.1026 3.8289 3179.1469 2.6730 3179.2518 3.7446 3187.7055 0.9932 3190.4042 1.2495 3190.6326 18.1479 3201.4168 39.7794 3204.1678 62.1723 3205.8654 0.8651 3209.3940 7.8281 3210.6566 23.6907 3212.3348 0.0008 3217.4303 11.5463 3228.1422 7.5092 3232.3788 23.8076 3234.5543 29.2509 3237.7968 40.4446 > 0.27300 GHz 0.14535 GHz 0.09485 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$