NIST 06181417413D 1 1.00000 -652.05939 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 26 0 0 0 0 0 0 0 0999 V2000 6.0384 2.1285 -0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6795 2.3779 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7932 1.3100 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2846 -0.0097 -0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6324 -0.2465 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5417 0.8163 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9620 0.4544 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 -0.7129 -1.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0663 1.5274 -1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3761 0.9907 -1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4572 1.4396 -0.3656 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8746 2.7477 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9046 2.7006 -1.0485 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3832 2.5818 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7151 2.9602 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3237 3.4012 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 -0.8213 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0207 -1.2596 -0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7740 0.2272 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2216 0.4948 -2.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0844 1.8141 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3323 3.3528 0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0733 3.2412 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1054 3.5620 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.9760 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 2.0911 0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 3 11 1 0 11 12 1 0 9 13 2 0 12 14 1 0 1 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 2 0 1 2 1 0 1 15 1 0 2 16 1 0 4 17 1 0 5 18 1 0 10 19 1 0 10 20 1 0 10 21 1 0 12 22 1 0 12 23 1 0 14 24 1 0 14 25 1 0 14 26 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. > 2014-06-18 > R290630 > B3LYP/6-31G* > 3.1828 debye > -652.059392997 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.9643 5.6371 40.4965 0.0680 49.8184 0.1547 106.8786 0.6480 114.5670 0.1099 123.1405 0.8180 125.6494 4.5894 191.6132 0.8936 256.2615 0.7440 259.2832 1.3621 274.2385 9.8274 292.0257 10.6025 360.6592 3.7663 402.1942 5.1015 423.5553 0.0473 431.2275 1.8103 471.1334 0.7867 528.6060 6.9570 581.3381 18.2612 594.5389 71.6562 645.9225 1.5707 687.5336 15.8589 697.6777 5.0438 757.0242 11.0223 821.3725 3.8905 823.4374 6.7003 847.9737 0.6651 863.8979 33.2959 906.1134 82.9665 945.2939 18.0194 978.9641 0.7443 998.1830 0.0789 1017.6430 0.3700 1034.1983 0.4347 1039.8529 2.7687 1072.9583 75.8168 1145.9311 13.6068 1153.8125 19.5459 1182.9540 412.5469 1193.0072 4.2361 1218.8463 28.2639 1306.5795 372.2541 1315.9670 0.4331 1320.7601 77.3859 1344.4664 12.9366 1369.2287 37.4190 1410.8627 31.6445 1421.8581 14.2818 1451.8485 39.9162 1471.9551 24.1458 1484.9963 13.0961 1490.9854 8.8421 1515.2275 5.6850 1529.8530 7.4496 1545.0877 61.8057 1559.9872 8.9961 1611.4329 74.9050 1659.8818 369.2759 1731.6398 155.9012 1802.9641 88.8731 3026.1190 27.8301 3065.1903 19.1674 3066.3755 30.8803 3067.3798 0.9132 3130.0648 3.5674 3137.1424 21.8009 3143.7547 26.3648 3175.1204 11.6615 3212.6274 3.3193 3228.5644 9.9517 3230.2123 5.1538 3264.8294 4.4623 > 2.16336 GHz 0.28169 GHz 0.25128 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$