NIST 08011419363D 1 1.00000 -995.87055 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 39 39 0 0 0 0 0 0 0 0999 V2000 0.6819 2.5931 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 1.2317 -0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8286 0.8221 1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 1.1515 1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6267 2.6114 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 2.9579 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 0.2786 0.6081 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0454 2.8378 1.2133 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2626 4.3499 -0.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 1.3546 2.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2111 0.6805 3.4687 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5143 3.1897 2.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0207 3.2135 2.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7983 3.4202 3.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2491 -0.2148 1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9350 -1.0823 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6693 0.0126 2.2221 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 4.7529 -1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5327 1.1356 4.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3627 2.7284 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 3.2832 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 -0.2677 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 0.9466 2.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 3.2700 1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7539 2.3806 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 2.4444 2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 1.1495 1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 3.6495 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3723 3.7696 3.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3737 2.1781 2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 -1.8316 -0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2616 -0.4642 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 -1.5686 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3239 5.8309 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 4.5462 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4738 4.2555 -2.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2033 0.5533 5.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 2.2037 4.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6138 0.9836 4.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 3 10 1 0 4 3 1 0 10 11 1 0 5 4 1 0 8 12 1 0 6 5 1 0 12 13 1 0 12 14 2 0 4 7 1 0 7 15 1 0 2 1 1 0 15 16 1 0 5 8 1 0 15 17 2 0 1 6 1 0 9 18 1 0 6 9 1 0 11 19 1 0 1 20 1 0 1 21 1 0 3 22 1 0 4 23 1 0 5 24 1 0 6 25 1 0 10 26 1 0 10 27 1 0 13 28 1 0 13 29 1 0 13 30 1 0 16 31 1 0 16 32 1 0 16 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 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. > 2014-08-01 > R179974 > B3LYP/6-31G* > 2.2194 debye > -995.870546712 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 37.1759 0.7709 41.3130 1.5545 47.1667 0.2191 54.5847 1.1645 60.5652 0.7590 71.4966 0.4344 71.7434 3.7602 81.2138 2.9276 89.1893 3.0679 93.5152 6.1813 122.6089 0.6181 128.8098 2.1235 154.1838 0.6080 164.1923 0.4547 185.3924 4.7559 211.0080 6.5797 234.2230 2.4900 237.6392 5.6530 245.5406 0.5078 287.3995 1.3203 301.7044 2.8583 311.6728 3.1418 346.5296 0.3682 393.1979 9.0931 420.7352 5.9175 443.3796 10.9543 469.3837 19.5107 493.7345 10.5264 541.0370 3.2719 555.4069 6.3245 587.7632 4.8925 598.3293 3.9278 627.0918 6.6973 641.3155 7.6945 675.9346 20.9707 746.2840 10.1921 863.2242 2.1311 885.9597 6.4519 913.6519 38.3117 943.9853 23.2847 956.9921 0.2828 976.5534 17.6777 1001.8345 18.5899 1014.8507 4.3012 1023.4718 4.4173 1045.0938 15.9872 1052.5586 89.4553 1075.3681 5.1691 1078.6421 19.8026 1082.0754 96.5803 1089.6453 21.6420 1109.7379 49.7076 1130.5232 16.5482 1155.9847 17.2117 1164.7459 247.4490 1174.2406 201.8521 1185.6018 3.9847 1193.9258 6.1322 1198.4446 12.8052 1230.7106 48.0814 1239.4936 16.5388 1251.3701 136.3694 1258.5918 130.0372 1277.0440 9.1351 1284.8462 467.2627 1311.2287 49.0811 1326.3620 15.2534 1349.7344 8.6054 1364.9867 5.8662 1369.4604 16.9552 1395.6646 1.6040 1406.3986 17.3421 1410.6920 6.2205 1423.2056 72.0263 1426.2054 41.9447 1439.2625 2.8713 1445.6244 1.3746 1499.7965 13.4210 1502.2890 4.7344 1503.3005 3.1744 1503.6934 3.4028 1504.8650 6.0536 1506.5719 9.9480 1515.2689 2.4485 1515.9157 5.3781 1532.0070 13.1906 1535.8044 1.9680 1541.9093 7.3882 1559.4985 2.1502 1825.6183 220.6993 1837.9161 193.4369 2988.1334 34.3964 3001.1103 52.1011 3009.2192 63.5918 3017.3256 61.9280 3026.6391 49.1086 3046.3536 52.1696 3051.7213 30.2579 3071.9086 2.0323 3072.3378 2.1522 3083.1854 42.7324 3102.0720 22.8228 3110.2786 13.3707 3130.8166 28.6582 3135.9185 6.0060 3139.2700 32.8405 3141.1086 5.4559 3144.5311 25.7880 3146.3383 4.4027 3180.1696 8.4412 3182.7667 7.6646 > 0.37769 GHz 0.31094 GHz 0.26936 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$