NIST 08051415323D 1 1.00000 -888.17675 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 45 44 0 0 0 0 0 0 0 0999 V2000 1.1012 1.6103 -0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 0.7999 -0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 3.1090 -0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 -0.7108 -0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0402 3.7752 -1.0774 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1988 3.6499 -0.7428 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 -1.5206 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0875 -7.8429 1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7110 -7.2499 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6258 -8.0147 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 -3.0182 -0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -3.6854 -0.4390 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0611 -3.5592 -0.9601 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6133 -5.7368 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 -5.1282 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1829 7.8575 1.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0934 7.2963 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0655 5.7623 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 5.2204 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8745 1.3547 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 1.3788 -1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9308 1.1027 -1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5938 1.0611 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8262 -1.0133 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4833 -0.9727 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9887 -1.2472 -1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6393 -1.3064 0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0611 -8.9364 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5188 -7.5338 1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7880 -7.5071 0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3646 -7.5834 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6879 -9.1003 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2255 -5.3144 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5783 -5.4237 0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1116 -5.4254 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4230 -5.4227 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 8.9530 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3251 7.5397 2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0921 7.5108 2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9462 7.6604 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 7.6874 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2061 5.3934 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9697 5.3607 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8274 5.5441 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 5.5417 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 4 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 19 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 15 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 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. > 2014-08-05 > U354026 > B3LYP/6-31G* > 0.5919 debye > -888.176754236 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 9.9112 0.9315 12.3669 0.1385 17.8649 0.0934 31.6763 0.2141 39.8976 0.0685 48.5788 0.9863 52.3918 0.5176 64.6370 0.7466 72.6804 1.7824 78.2860 0.6101 91.4967 1.5494 117.6001 0.5276 121.8531 1.7178 125.6746 0.2476 148.2266 0.0995 156.3366 0.0365 181.5378 0.3854 205.2581 0.5516 217.3290 1.8470 247.3742 0.6991 274.1349 7.1642 305.7682 4.4821 317.8865 1.5791 374.1386 42.5836 383.2348 5.0469 399.6352 0.9738 423.4984 3.2457 455.4780 2.8944 489.5921 6.0531 523.9259 0.0071 555.4687 4.3954 586.1304 0.7588 589.6494 8.1757 700.2900 0.5636 702.8518 10.5000 728.6334 0.6315 738.1161 9.1409 751.8688 3.5197 793.4678 1.9446 806.7994 0.1547 812.3975 0.4448 855.6864 0.3254 897.6699 1.2986 905.2482 12.4759 917.6423 3.0991 927.3043 6.2816 934.8332 38.9948 971.5898 5.1432 992.2493 38.1234 997.3051 3.9781 1010.0903 10.6783 1014.0635 1.2150 1040.3875 4.5700 1051.0026 3.8660 1063.0475 1.0806 1068.5166 31.6839 1072.4861 9.8052 1090.2320 2.1058 1108.4459 0.5675 1114.6878 0.5601 1119.6650 6.2353 1143.8703 26.6975 1169.1751 3.6185 1190.3395 813.1352 1207.7507 13.9284 1217.8240 28.0936 1256.3130 9.8880 1276.1547 0.0867 1281.4153 10.8505 1290.3422 272.4155 1312.0774 0.7189 1314.4792 54.5820 1334.5505 8.0264 1336.4028 0.4153 1341.7508 0.0962 1345.5771 1.1517 1347.4161 9.0680 1350.4729 7.3642 1365.7988 2.9766 1405.2295 3.4160 1415.5711 101.0553 1430.7157 19.0840 1438.2308 15.7718 1440.1069 1.9706 1444.4502 0.7326 1446.8248 4.6094 1473.4279 0.1392 1489.2198 22.6778 1492.5621 0.0439 1509.9720 3.5367 1511.4018 3.4442 1515.0331 0.2089 1515.2092 10.3635 1519.6502 0.0455 1523.8776 15.8938 1529.1595 1.5000 1529.9630 5.3918 1532.2484 7.3872 1532.7225 9.1474 1542.4131 4.3423 1737.0531 13.8862 1818.4487 297.5271 1819.6239 27.0569 3026.7977 21.7989 3032.0246 19.1117 3042.7545 24.6741 3043.2430 14.4096 3043.5181 6.0303 3044.6906 0.0379 3047.1549 32.3855 3048.3936 0.3440 3056.7605 16.0194 3058.1687 52.6272 3067.3339 0.2481 3072.5646 1.3384 3076.8943 21.5709 3083.0649 33.4357 3086.0179 0.2833 3092.3500 15.1349 3095.7151 32.6486 3103.9513 63.8236 3111.2429 51.9558 3112.4175 11.3962 3115.5289 43.8600 3127.5967 23.6386 3139.5385 29.3879 3153.8332 17.1133 3158.6655 9.8686 3235.9548 19.7088 > 1.31285 GHz 0.06530 GHz 0.06490 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$