NIST 07091515253D 1 1.00000 -578.06780 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 7.2689 3.4535 -1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0497 2.6259 -0.1346 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0190 1.6826 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4269 4.3812 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6243 3.4363 -2.2257 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 1.5769 1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 0.8318 -1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8007 5.2834 -2.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 0.6068 1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 -0.1312 -1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9585 6.2345 -1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0287 -0.2484 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3410 7.1344 -2.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1522 4.9754 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2779 3.7648 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5112 2.2509 1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3495 0.9272 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0644 4.6590 -2.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9188 5.8595 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7207 0.5219 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5745 -0.7947 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6855 6.8586 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8351 5.6497 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2508 -1.0024 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1669 7.8052 -2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6558 6.5399 -3.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4937 7.7550 -3.2450 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 5 2 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 6 9 2 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 7 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 10 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 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. > 2015-07-09 > 20115-23-5 > B3LYP/6-31G* > 1.5139 debye > -578.067802576 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 25.7789 0.1197 30.0443 0.9189 49.8526 0.2388 72.7214 0.2053 97.8089 1.5786 126.1888 0.6842 155.8774 3.0367 240.7264 0.5362 246.6199 0.0280 263.1380 0.6155 316.8621 9.0915 377.8874 2.6472 422.7269 0.1592 438.6827 3.7424 511.4840 5.6055 569.9154 1.4846 589.2134 1.6204 628.8632 0.4918 698.5450 9.6944 720.3716 17.3314 740.3783 5.1088 773.7267 33.4508 811.2468 1.2392 824.2031 12.2652 840.5716 0.6304 907.5563 9.9299 918.1444 5.9515 947.6227 9.8985 948.9798 3.2834 961.7634 0.1751 988.1676 0.1538 1020.9568 3.9682 1038.0547 2.7499 1054.7046 3.6341 1076.5730 3.5658 1109.5905 6.7755 1131.5148 69.2856 1140.8790 2.9035 1172.5307 392.3323 1190.8217 6.1585 1200.1624 65.0706 1238.0608 327.9414 1249.1341 1.3791 1308.4957 59.9431 1326.4971 1.7705 1345.6519 1.6524 1346.2704 0.2170 1364.3380 4.2451 1393.9340 72.5341 1431.5437 11.5545 1444.0871 4.6145 1489.7043 13.0048 1503.4444 2.6889 1516.1787 2.3692 1525.8759 0.5299 1529.6296 6.0777 1541.0723 14.1188 1541.9389 58.5291 1651.7453 15.5303 1659.2697 19.0191 1841.3616 176.9349 3022.9503 23.3111 3042.7128 15.4880 3045.1183 11.7417 3049.1698 12.3333 3054.6180 43.4564 3071.8494 0.2024 3095.8618 19.9565 3111.2273 68.8324 3114.7806 41.4263 3187.7156 0.0729 3197.6957 14.7556 3209.6064 29.5096 3219.3833 8.2369 3253.3241 1.7624 > 3.24976 GHz 0.27385 GHz 0.25905 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$