NIST 07251215383D 1 1.00000 -885.03346 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 21 0 0 0 0 0 0 0 0999 V2000 1.2553 -0.7196 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 0.7068 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2053 0.6818 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -1.3612 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 1.3830 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2105 -0.6778 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5843 -1.4325 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0922 -2.8375 0.0869 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -3.3220 0.6424 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7950 -3.4775 -0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0393 2.8562 -0.1752 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1095 3.4038 0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 3.4232 -0.5208 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5090 1.3895 -0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 1.3704 -1.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8647 1.8571 1.0626 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1366 1.2751 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 -1.2419 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5026 -2.3502 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3342 -0.7915 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9405 -1.7113 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 2 17 1 0 0 0 0 3 5 2 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 6 8 1 10 -1 11 1 13 -1 14 1 16 -1 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2012-07-25 > 18292-97-2 > B3LYP/6-31G* > 2.8065 debye > -885.033463847 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 26.7617 0.0075 54.1114 0.1580 79.2244 8.0817 91.0897 0.1455 115.0137 0.0848 153.4215 1.6031 177.3575 6.8351 186.7923 1.0539 193.7396 0.3109 254.6243 0.5566 291.9432 0.0149 305.4209 1.4960 331.6135 4.4202 378.7184 0.6382 398.5221 2.1579 456.8760 2.2461 513.9531 5.7344 545.0178 5.5836 551.7155 0.9149 597.0388 3.4292 644.8991 0.8759 705.7067 2.1500 729.7516 17.7021 742.1658 32.0114 764.3801 5.6560 780.4151 2.7467 812.6200 22.3837 840.8143 38.6013 874.3081 14.4609 891.5552 71.3769 972.1683 3.0884 986.1237 3.4861 1065.8457 1.9435 1071.3521 3.9186 1157.8120 2.7674 1178.9227 3.7308 1216.2852 13.8763 1239.4111 7.7834 1352.1951 45.8173 1391.6225 396.4451 1402.2147 76.2055 1424.8732 90.0711 1443.3586 13.4350 1450.8712 11.4409 1483.9307 3.8711 1508.6427 16.8654 1529.5487 8.8786 1620.7302 2.1029 1636.0658 14.1902 1658.7649 382.3209 1674.9699 234.9393 1681.1552 31.8692 3085.6504 1.1704 3153.4765 4.4379 3182.6257 3.0568 3253.2698 3.4263 3263.6322 7.0163 > 0.92110 GHz 0.40462 GHz 0.29794 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$