NIST 07071504333D 1 1.00000 -670.31610 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 29 0 0 0 0 0 0 0 0999 V2000 0.3364 0.7039 -0.0952 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9607 0.1813 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4162 -1.1986 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 -0.4879 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0341 0.6967 -0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 -0.7653 -0.6432 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6478 -2.3507 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3205 -3.3589 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1128 -4.4406 1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 -4.5298 2.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0284 -3.5282 1.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8239 -2.4429 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 2.0138 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 -1.5400 -2.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2105 -1.8869 -2.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2439 -3.2821 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 -5.2122 1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 -5.3734 2.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9444 -3.5874 2.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5742 -1.6618 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0334 2.6520 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 2.4428 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 1.9488 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0939 -2.3768 -2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4503 -0.6862 -2.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5108 -2.7777 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3771 -2.0856 -3.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 -1.0617 -2.0836 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 13 1 0 0 0 0 2 3 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 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. > 2015-07-07 > 56519-51-8 > B3LYP/6-31G* > 0.3001 debye > -670.316097590 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 45.6525 0.0354 48.5253 0.1601 65.4577 1.8903 84.4634 0.4452 108.2210 0.3266 121.7677 3.7308 148.0666 4.1740 165.2690 0.5224 215.0462 0.2581 228.6431 0.4841 258.5666 3.7467 278.5346 0.0626 297.6447 7.9307 312.5117 0.9300 383.6245 8.6619 416.2629 0.0186 440.8114 8.9373 534.5269 13.5544 632.2642 0.0588 652.6417 1.4520 688.2663 0.3028 716.8687 5.0225 718.2303 18.5439 733.9353 5.9300 763.2736 15.6342 785.2049 14.7744 804.5558 0.7747 869.9753 9.1782 871.2697 0.9439 925.1630 1.5225 937.8028 2.4706 966.9320 11.1485 974.6234 55.6201 982.8400 5.1861 1002.8119 0.1355 1017.9800 0.6454 1038.5977 4.8575 1062.7498 9.7641 1111.3949 3.5414 1121.4612 12.7897 1137.3728 5.7357 1156.7711 2.5292 1193.9844 5.3225 1196.1162 7.3421 1220.9286 1.5139 1268.0002 24.5622 1270.3762 10.5442 1335.4577 0.9373 1346.9684 0.7133 1374.5925 2.2445 1378.4921 41.4979 1422.1893 189.9507 1442.9240 6.8981 1475.3151 53.7778 1495.1124 8.7327 1511.4287 9.2752 1514.7494 1.2227 1527.8770 5.6447 1531.4311 10.1050 1539.4101 3.5012 1547.1517 14.2469 1639.3678 2.6548 1662.9771 5.1156 1828.1022 658.1721 1943.1177 7.4024 3038.8607 26.2113 3059.7460 21.7153 3067.7817 31.9135 3080.5706 15.2795 3126.8762 26.0957 3135.8994 10.5922 3136.5442 27.5917 3163.4736 2.7771 3182.7918 0.1149 3191.9890 12.2267 3202.5660 19.9612 3209.9547 15.5177 3215.6683 8.0984 > 0.91051 GHz 0.45824 GHz 0.42412 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$