Cycloundecanecarboxylic acid NIST 11121313213D 1 1.00000 -620.98726 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 36 36 0 0 0 0 0 0 0 0999 V2000 1.4960 0.6004 10.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3668 1.6215 11.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9262 0.4002 10.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 1.0332 11.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0773 -0.1267 12.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7691 -1.4876 11.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9185 -2.7660 12.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 -0.7641 9.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2891 -3.4838 10.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3666 -2.6564 9.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -1.9302 10.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 1.3438 10.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 1.5314 8.8867 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6322 1.7649 10.6675 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0965 -0.1213 10.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7632 2.3224 12.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 2.2161 10.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8103 0.0598 11.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2846 1.1895 10.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7467 0.3211 12.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5032 1.8542 12.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8021 0.5529 12.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2881 -0.2831 12.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 -1.5488 12.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1705 -1.4933 10.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5585 -3.5104 12.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 -2.5343 12.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2188 -1.1333 9.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6548 -0.3698 9.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0977 -3.8965 10.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 -4.3523 11.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 -3.3125 9.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9789 -1.9198 9.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5602 -2.6504 10.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 -1.5411 11.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0128 2.0486 8.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 12 13 1 0 12 14 2 0 1 2 1 0 2 4 1 0 4 3 1 0 3 8 1 0 8 11 1 0 11 10 1 0 10 9 1 0 9 7 1 0 7 6 1 0 6 5 1 0 1 5 1 0 1 15 1 0 2 16 1 0 2 17 1 0 3 18 1 0 3 19 1 0 4 20 1 0 4 21 1 0 5 22 1 0 5 23 1 0 6 24 1 0 6 25 1 0 7 26 1 0 7 27 1 0 8 28 1 0 8 29 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 11 34 1 0 11 35 1 0 13 36 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. > 2013-11-12 > 831-67-4 > Cycloundecanecarboxylic acid Nsc 82299 > B3LYP/6-31G* > 1.5853 debye > -620.987255805 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 27.0037 1.4211 45.2556 0.2295 72.3159 0.0849 111.5111 0.0177 155.1187 0.0440 165.9791 0.0100 195.2211 0.0180 207.2426 0.2296 221.4952 0.0284 239.9093 0.5252 276.3881 1.6004 302.1618 0.0607 303.9741 0.1664 341.5198 0.7076 382.3729 0.1968 396.1590 0.4756 442.8687 2.9946 483.6108 7.7956 498.9239 3.6779 516.8930 1.6968 608.0077 42.0254 631.5075 57.4517 713.9905 4.7365 734.9935 1.8659 737.1523 41.1702 754.4245 8.3556 788.2934 12.4318 801.7630 2.5848 828.0395 0.4507 855.2746 6.0910 899.8078 0.9784 911.4995 3.0788 925.6326 0.2495 951.6531 1.3342 980.0753 0.5645 989.2558 0.0806 1014.7549 0.8672 1043.2617 4.1910 1053.8433 0.6775 1071.5595 1.6184 1096.8002 0.2942 1108.5685 1.2907 1114.5915 3.3092 1121.4300 26.7225 1127.1043 38.7704 1168.4263 185.2784 1186.3079 5.6033 1199.2389 10.4397 1216.6754 5.2341 1251.5826 0.6795 1269.3980 5.3090 1287.8300 1.5314 1294.0961 6.7780 1308.5873 0.8109 1323.1101 3.9532 1333.6220 3.0424 1336.4357 1.1614 1353.9366 3.0299 1359.8147 2.6256 1383.1675 6.0537 1388.1802 9.1797 1392.2169 14.8609 1396.7609 2.9968 1407.2623 2.2983 1407.9429 3.7025 1413.5656 1.5505 1415.5985 7.7828 1429.6326 5.6117 1433.3132 18.0888 1509.1574 0.9523 1511.5932 4.1405 1514.6534 1.6210 1517.1817 2.4969 1520.5494 3.2411 1525.2337 6.8933 1529.0280 2.6619 1533.5396 9.6285 1537.1056 0.8023 1548.8087 13.5663 1839.5355 242.2718 3019.6906 25.4896 3020.5921 21.2601 3028.0700 9.7773 3032.8179 15.0852 3033.6318 21.1460 3035.4070 8.7327 3038.9003 30.9105 3040.6518 23.4000 3046.3440 26.2257 3050.0863 11.3006 3053.9009 30.0252 3057.7654 5.6737 3063.1357 70.3115 3069.6253 13.1684 3071.2050 38.3194 3074.5917 126.7042 3078.4549 23.8950 3085.6732 104.3289 3101.9826 34.8035 3116.5997 48.1551 3177.3619 5.9916 3681.9721 45.4354 > 0.71281 GHz 0.56810 GHz 0.40852 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$