NIST 06271403493D 1 1.00000 -574.61759 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 22 0 0 0 0 0 0 0 0999 V2000 6.3166 1.9038 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8477 0.6478 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9282 2.0846 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2267 2.8972 -0.8214 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9819 -0.4237 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 -0.2617 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5562 -1.7517 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0726 0.9946 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7124 1.0785 -0.4901 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9060 -2.7540 0.4838 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1133 2.3272 -0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7554 4.1973 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9254 0.5254 -0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5179 3.0561 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9356 -1.1019 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6684 -1.7776 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0361 2.1529 -0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3676 3.0915 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 2.6838 -1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6462 4.8152 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1777 4.2023 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1393 4.6117 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 4 12 1 0 5 7 1 0 7 10 2 0 8 9 1 0 9 11 1 0 1 2 1 0 2 5 2 0 5 6 1 0 6 8 2 0 8 3 1 0 1 3 2 0 2 13 1 0 3 14 1 0 6 15 1 0 7 16 1 0 11 17 1 0 11 18 1 0 11 19 1 0 12 20 1 0 12 21 1 0 12 22 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. > 2014-06-27 > 7311-34-4 > B3LYP/6-31G* > 5.7944 debye > -574.617590881 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 71.5147 0.3386 80.5314 1.6956 127.5892 13.8266 164.6388 3.7482 175.5923 0.4908 189.5728 0.8489 215.5214 0.5283 247.2180 0.9073 280.0812 0.2937 294.3398 2.6395 306.0116 8.6856 376.0838 1.6561 455.3538 1.6653 485.6912 6.1878 552.1388 0.4820 560.6263 0.5878 600.9357 9.0142 625.5549 0.0002 686.5545 2.8968 729.7444 43.7225 840.2686 16.6946 856.5165 40.4648 888.1770 9.3756 965.4483 50.3819 979.2451 37.2440 1010.1396 0.8026 1028.8466 0.1034 1098.9341 23.0490 1103.4536 81.5119 1169.2302 0.2647 1184.1235 0.3244 1184.4582 0.9960 1205.7627 70.7616 1221.3146 0.3648 1241.1929 162.9420 1295.9809 24.4603 1368.9212 426.0287 1379.1314 9.3792 1434.1701 47.1134 1485.8366 3.5387 1493.4779 64.5414 1517.3990 16.0343 1520.4468 7.7733 1521.1419 57.0229 1522.7775 10.9882 1535.4149 28.1322 1537.5141 3.1565 1649.7954 239.6744 1659.8562 21.7176 1803.7187 245.1885 2910.8318 140.6877 3023.8996 9.2347 3025.1710 86.5894 3082.9711 25.5386 3084.2956 60.4122 3159.9799 43.0544 3160.2489 4.1024 3208.7692 2.5841 3238.9897 2.7557 3256.5514 3.5085 > 1.07981 GHz 0.72914 GHz 0.43768 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$