NIST 06231421193D 1 1.00000 -768.73022 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 33 33 0 0 0 0 0 0 0 0999 V2000 6.4515 0.7986 1.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1181 0.2132 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2089 1.3805 1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5199 0.2233 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3294 -0.3376 0.9119 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6063 1.4207 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2741 0.8283 -0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 1.9977 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8681 1.5637 -5.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 2.1567 -4.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0530 -0.9556 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7961 2.4723 -1.0335 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4676 2.0133 1.1129 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 2.6447 -3.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 3.2750 -1.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 4.6818 -1.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 5.3872 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9298 0.7722 2.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6767 1.8118 2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0068 -0.2374 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8171 0.8188 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4414 2.2341 -6.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9041 1.3502 -5.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3097 0.6208 -5.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9789 -1.3201 0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4980 -1.8010 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2918 -0.2396 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 3.3446 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6147 5.2654 -2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0151 4.5835 -2.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5240 6.3848 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3555 4.8210 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9663 5.5105 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 5 11 1 0 6 8 1 0 8 12 1 0 8 13 2 0 9 10 1 0 10 14 3 0 12 15 1 0 14 15 1 0 15 16 1 0 16 17 1 0 1 2 1 0 2 4 2 0 4 7 1 0 7 6 2 0 6 3 1 0 1 3 2 0 1 18 1 0 3 19 1 0 4 20 1 0 7 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 11 25 1 0 11 26 1 0 11 27 1 0 15 28 1 0 16 29 1 0 16 30 1 0 17 31 1 0 17 32 1 0 17 33 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. > 2014-06-23 > U299194 > B3LYP/6-31G* > 5.8864 debye > -768.730219271 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 27.3992 0.6357 39.9142 0.0131 41.0968 0.7431 48.4610 0.0901 64.3377 0.5245 89.3068 2.6859 94.0827 0.5080 117.4948 1.9301 136.6777 5.3450 153.2498 1.5349 196.6252 0.4445 236.1100 1.5003 246.8281 1.5222 266.8459 8.4476 270.0542 1.9932 299.5576 3.3488 315.0480 1.0520 323.6532 1.1477 346.9599 1.7739 413.9559 2.1752 432.0832 0.3139 442.2793 2.0079 493.7882 0.8525 507.1466 2.2969 527.1854 4.8236 567.7263 8.2804 613.4120 47.3613 648.6874 3.4109 694.2621 2.8254 717.5049 5.2563 773.7234 33.4436 801.4658 2.6351 825.1261 10.6908 833.7494 9.6104 839.9863 11.0022 864.1044 34.1135 915.9417 12.8530 974.8657 43.1407 976.8220 5.2373 980.9244 3.2953 1029.7357 13.2769 1053.4344 19.8268 1068.8474 1.6336 1070.9721 1.9717 1072.1537 73.3309 1104.6269 304.1117 1110.7342 7.2972 1148.9050 4.5571 1152.3355 10.5590 1183.5196 0.7159 1186.6082 14.1808 1211.7500 132.9414 1218.1851 18.8897 1278.9342 587.5835 1300.9331 1.9251 1307.2575 185.0450 1334.0473 30.8861 1347.4048 1.3697 1368.9563 46.6093 1383.4664 15.6584 1403.8054 18.9666 1441.8718 0.5824 1444.0186 3.9729 1467.2315 18.9640 1499.0761 13.0686 1506.4754 7.0289 1507.5503 0.4990 1508.3081 6.4203 1521.7145 6.1920 1528.0681 5.3594 1532.5550 35.7181 1542.8683 13.4109 1562.6257 42.9524 1624.4245 36.0635 1667.2767 187.5974 1802.7829 312.5849 2367.4425 17.5325 3031.5986 49.6455 3042.1260 31.1407 3048.6302 20.2142 3053.6218 10.3155 3057.3148 24.9609 3093.2194 38.4989 3098.3288 9.8167 3103.5612 10.7521 3105.8022 9.5111 3116.2085 46.6726 3140.5814 17.2840 3163.3721 24.5473 3211.9668 2.0195 3213.9638 2.5694 3228.5371 4.9064 3230.6597 8.7075 > 0.58600 GHz 0.27407 GHz 0.20803 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$