NIST 07281410513D 1 1.00000 -775.38269 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 37 37 0 0 0 0 0 0 0 1 V2000 7.8432 10.1875 -2.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8861 8.9991 -2.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2065 11.3986 -3.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5203 7.7902 -1.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5520 6.6125 -1.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1848 5.4094 -1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1676 4.3040 -0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6849 3.0289 -0.9271 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0051 4.5442 -0.5437 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 12.5831 -3.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0389 1.8062 -0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8132 0.6444 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6925 1.6541 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3098 -0.6261 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1199 0.8014 -1.1647 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1721 0.3757 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9665 -0.7625 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2123 10.4912 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7297 9.8689 -3.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5195 8.6935 -3.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9989 9.3189 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8401 11.0962 -4.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3199 11.7151 -2.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8887 8.0966 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4064 7.4666 -2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1846 6.2977 -2.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6688 6.9215 -1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5913 5.7297 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0343 5.0221 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6591 2.9405 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6825 13.4313 -4.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5238 12.9298 -2.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0471 12.3076 -4.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0794 2.5378 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9670 -1.4811 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1272 0.2759 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5506 -1.7512 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 3 10 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 8 11 1 0 12 15 1 0 11 12 1 0 12 14 2 0 14 17 1 0 17 16 2 0 16 13 1 0 11 13 2 0 1 18 1 0 1 19 1 0 2 20 1 0 2 21 1 0 3 22 1 0 3 23 1 0 4 24 1 0 4 25 1 0 5 26 1 0 5 27 1 0 6 28 1 0 6 29 1 0 8 30 1 0 10 31 1 0 10 32 1 0 10 33 1 0 13 34 1 0 14 35 1 0 16 36 1 0 17 37 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. > 2014-07-28 > U308438 > B3LYP/6-31G* > 1.9109 debye > -775.382693152 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.6585 0.1138 22.1681 0.0801 34.2152 0.1879 58.2336 1.2235 65.3764 3.1240 83.0772 0.4572 88.9586 0.1133 121.4957 2.6434 142.6585 0.7552 152.5812 0.4734 169.3635 4.2340 188.8704 2.9713 209.2605 0.0142 246.2858 0.0106 274.6530 0.9798 295.5552 4.7590 314.8736 1.4692 357.1936 3.1412 426.9243 6.3688 459.2260 3.0535 465.0720 5.8437 482.4371 2.2085 539.6567 7.2516 556.2440 7.5477 572.7345 16.0877 604.0382 35.4889 645.6062 12.9305 707.7691 0.3138 737.9694 5.7135 740.7410 1.0688 747.7363 0.5828 768.2320 59.2301 777.8426 3.3815 819.2999 14.3425 842.0558 2.3148 860.8918 4.2997 872.5851 0.2349 905.3566 1.1575 933.6826 1.5927 940.4238 4.6100 968.5266 10.9138 987.0041 1.5706 1008.7092 0.1145 1025.0212 1.4601 1045.6529 4.7911 1056.5257 0.5895 1061.8537 10.9048 1072.9908 1.8686 1077.2503 0.1688 1126.1587 15.1991 1130.1731 21.0773 1145.5260 1.4797 1187.4563 2.3535 1206.1340 107.1539 1218.4508 16.3373 1232.4510 5.7366 1259.8379 3.8632 1278.6683 0.8691 1296.5013 53.7604 1309.5904 15.5678 1321.4491 22.8208 1326.6181 22.3207 1340.3569 0.6550 1349.8905 0.6775 1351.6525 0.2748 1363.4138 26.2505 1379.4516 55.3997 1407.6848 29.4504 1423.6294 3.9708 1425.8497 0.8497 1440.4964 1.0787 1495.5543 31.7798 1501.4947 134.2996 1514.3850 0.1773 1515.1637 0.0257 1519.9981 1.5995 1525.5265 41.3977 1528.6901 1.0584 1529.2562 5.4312 1537.9177 0.9519 1544.3064 4.6266 1576.4656 476.9663 1650.5564 21.7895 1674.5588 63.3471 1784.6940 157.4758 3010.2521 0.3921 3012.8282 5.1369 3020.1623 15.6349 3027.0573 10.4894 3029.1337 69.8330 3032.9346 1.5475 3037.5797 11.5574 3041.0786 43.5792 3045.8452 39.5042 3056.6170 4.2573 3065.5154 17.7964 3072.2623 81.0653 3104.7083 7.1689 3105.6020 106.9479 3110.8374 44.9468 3196.6143 3.4254 3211.4448 18.2272 3225.5322 8.0900 3274.7919 4.3142 3619.8882 33.5542 > 1.70669 GHz 0.10921 GHz 0.10404 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$