NIST 08031214523D 1 1.00000 -464.69567 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 25 0 0 0 0 0 0 0 0999 V2000 -8.0567 -2.6856 1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3548 -1.8411 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0048 -2.3392 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8823 -0.3961 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3495 -0.2612 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5757 0.5745 -0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5797 -1.1939 0.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8337 1.0862 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1206 2.0193 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6163 2.1546 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0485 3.5237 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4566 -3.6985 1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9755 -2.7488 1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4954 -2.2419 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2314 -1.7542 -1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3311 -3.3759 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0905 -0.0317 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6626 0.4946 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3357 0.2918 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7491 1.1707 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5277 2.3987 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5327 2.6769 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9585 3.5383 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3212 3.8816 -1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4629 4.2508 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 7 2 0 10 11 1 0 8 10 2 0 10 9 1 0 9 6 1 0 6 4 1 0 4 5 1 0 8 5 1 0 1 12 1 0 1 13 1 0 1 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 6 18 1 0 6 19 1 0 8 20 1 0 9 21 1 0 9 22 1 0 11 23 1 0 11 24 1 0 11 25 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. > 2012-08-03 > 529-01-1 > B3LYP/6-31G* > 3.9493 debye > -464.695672372 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 53.9527 0.4467 70.2501 1.1255 140.4557 0.1736 175.7520 1.8183 192.7395 0.2650 194.6245 1.2245 208.0860 1.1284 274.3292 2.9249 302.0697 1.3961 325.4458 1.2694 427.2067 1.0881 442.4542 4.3702 457.1553 0.1803 493.9799 5.0323 511.6233 0.4877 544.4324 10.1017 646.3709 1.6170 657.8534 5.7924 707.1335 2.0906 786.8434 1.0899 822.5796 3.9529 878.1873 1.1140 912.2793 8.1420 921.8863 37.7385 933.2851 0.7094 1000.1013 0.5582 1012.9725 4.2459 1026.9466 1.6026 1043.3535 10.5663 1056.0253 13.3739 1064.5348 1.9308 1087.3461 6.6230 1119.8270 3.8948 1164.2732 5.0592 1197.0887 2.0850 1226.1875 110.9038 1247.6141 0.4460 1280.6661 0.6103 1327.7527 8.5910 1343.4235 7.9315 1349.5699 18.8401 1403.6363 10.7498 1413.4278 0.3186 1430.7625 13.9172 1440.2560 5.7246 1474.2300 1.8839 1500.7160 5.9932 1507.9023 9.9824 1508.1129 6.8335 1511.8504 12.1947 1527.0507 5.5663 1534.8446 8.1659 1705.3862 47.7011 1733.9518 16.9418 1764.9998 217.5455 2965.6742 18.1722 3002.9832 18.5843 3032.7092 34.7354 3033.4595 19.7854 3047.9229 18.5368 3061.5774 36.9674 3080.0538 18.6794 3099.9531 27.2659 3102.2339 23.1387 3135.8798 16.8411 3137.2855 12.3198 3168.9020 9.9628 3186.6645 12.3696 3243.1043 19.8274 > 2.17149 GHz 0.71583 GHz 0.59066 GHz > Gaussian 09, Revision C.01 > Jeffrey Qiu $$$$