NIST 07201410163D 1 1.00000 -428.82810 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 27 0 0 0 0 0 0 0 0999 V2000 6.3405 1.8855 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8700 0.6248 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9525 2.0420 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2284 3.0861 -0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9901 -0.4611 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3635 0.4093 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6123 -0.2629 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5639 -1.8247 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0707 0.9847 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5746 1.1796 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5593 -2.9603 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5537 3.0201 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9237 2.9167 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6255 3.9641 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8351 3.3461 -0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9299 1.3263 -0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6372 0.0356 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7254 -0.3365 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9347 -1.0956 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2719 -2.1277 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1785 -1.7255 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0863 0.3256 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1227 1.2869 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 2.0794 -1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0877 -3.8868 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8682 -2.7413 1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9627 -3.1503 -0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 6 1 0 5 8 1 0 8 11 1 0 9 10 1 0 1 2 1 0 2 5 2 0 5 7 1 0 7 9 2 0 9 3 1 0 1 3 2 0 3 12 1 0 4 13 1 0 4 14 1 0 4 15 1 0 6 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 10 22 1 0 10 23 1 0 10 24 1 0 11 25 1 0 11 26 1 0 11 27 1 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. > 2014-07-20 > 18262-85-6 > B3LYP/6-31G* > 0.3929 debye > -428.828095364 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 33.8360 0.2048 51.7496 0.0138 111.6150 0.2219 125.7541 0.0085 166.4917 3.1170 186.3079 0.0037 196.1215 0.1611 218.4536 0.2294 284.7103 0.1873 299.2492 0.1093 333.5947 0.8985 347.3682 0.0336 360.9327 0.7066 460.0570 0.0634 526.5497 0.0875 530.8579 0.2108 541.0532 0.8146 560.2714 0.9459 592.8931 1.3436 721.3785 1.5201 755.8783 0.6301 800.2901 0.4199 876.3581 13.5197 891.7199 0.6765 901.7542 1.3566 973.3696 3.3497 1009.0419 0.2527 1030.9171 3.8223 1046.9018 3.9480 1053.5213 2.7221 1074.2275 8.7716 1079.0220 0.4008 1081.8071 0.7138 1109.2419 3.2151 1116.8695 0.0327 1165.5359 0.8332 1244.9499 1.6090 1295.7048 2.3678 1306.4607 0.3922 1317.3879 0.0661 1344.0055 0.2099 1389.3630 15.7483 1437.0681 2.1857 1440.0224 0.0987 1442.1210 0.0889 1449.8597 0.0814 1465.3856 1.4904 1495.3854 0.7608 1509.1537 4.5647 1512.2273 10.0768 1517.7330 5.8223 1523.3628 4.1421 1530.2133 5.4728 1532.1292 12.6596 1533.0598 3.1570 1538.6348 13.3575 1542.4149 9.9696 1633.2116 9.0280 1668.6487 11.5100 3016.3456 24.5061 3035.9588 41.5593 3037.6344 36.8579 3038.0528 18.5059 3040.4662 30.1150 3050.7468 24.3549 3076.3106 22.5958 3090.1158 18.5453 3092.0773 25.5733 3117.6606 38.3258 3118.0408 36.9532 3120.2270 16.1441 3122.1352 21.2242 3155.6763 20.0859 3168.1521 28.2175 3196.4167 14.5453 > 1.23405 GHz 1.01998 GHz 0.56824 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$