NIST 08061407573D 1 1.00000 -927.49005 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 48 47 0 0 0 0 0 0 0 0999 V2000 18.3184 61.7135 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2155 60.5016 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8660 58.5050 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9956 59.5288 -0.4908 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6741 58.6579 -1.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9646 57.5917 0.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1595 60.6680 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5874 57.7421 -2.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3876 57.8916 -3.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2126 56.8333 -3.5939 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3097 58.8258 -4.2118 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5036 59.7443 2.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4345 60.8792 1.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1386 59.4979 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8953 58.8850 -6.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5607 58.1677 -6.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6287 58.2281 -5.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2935 57.5040 -5.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3619 57.5754 -4.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0516 56.8327 -4.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7355 61.5654 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6078 61.8958 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9146 62.6253 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8319 60.3060 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5936 59.6064 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5016 59.5300 -2.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7675 61.5680 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 24.7592 56.8683 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0445 59.9881 3.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6912 59.5753 1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0387 58.7959 2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1940 61.0477 2.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8590 61.8109 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6326 58.5277 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7695 59.5726 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 33.5377 58.8258 -7.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 32.7409 59.9465 -6.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 33.4448 58.4423 -5.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 31.7497 57.1163 -7.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 31.0507 58.6083 -7.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 30.4335 59.2797 -5.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 31.1399 57.7923 -4.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4904 56.4510 -5.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 28.7854 57.9370 -6.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1357 58.6221 -4.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 28.8577 57.1439 -3.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 27.2279 55.7737 -4.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 26.4944 57.2779 -5.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 1 0 3 4 1 0 3 5 1 0 3 6 2 0 4 14 1 0 5 8 2 0 7 13 1 0 7 14 1 0 8 9 1 0 9 10 1 0 9 11 2 0 10 20 1 0 12 13 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 24 1 0 2 25 1 0 5 26 1 0 7 27 1 0 8 28 1 0 12 29 1 0 12 30 1 0 12 31 1 0 13 32 1 0 13 33 1 0 14 34 1 0 14 35 1 0 15 36 1 0 15 37 1 0 15 38 1 0 16 39 1 0 16 40 1 0 17 41 1 0 17 42 1 0 18 43 1 0 18 44 1 0 19 45 1 0 19 46 1 0 20 47 1 0 20 48 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. > 2014-08-06 > U348296 > B3LYP/6-31G* > 0.4222 debye > -927.490050077 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.2557 0.3364 19.7702 0.0798 29.7702 0.0871 36.3501 0.0575 44.3976 0.2226 49.7779 0.5635 57.2950 1.4886 61.7283 0.0330 75.9969 0.2325 99.8076 1.1293 103.3355 0.2725 124.2155 0.1509 131.9426 0.0670 144.1561 0.7797 147.2837 0.1449 165.7344 1.5781 190.4187 0.4196 221.8285 1.7921 232.5852 1.8355 235.2562 1.0208 247.7507 1.6779 249.5792 0.0981 266.2583 2.0836 281.6524 11.3026 290.7122 5.4423 304.3021 3.6614 316.8935 0.1597 350.2998 13.9226 405.5281 3.7522 436.4655 1.9613 485.6261 3.8759 488.9150 11.2621 549.8728 1.2018 584.4690 7.1122 652.5417 0.1165 683.8049 17.6613 742.2709 4.1637 744.7960 2.4755 760.4605 1.9962 774.6963 24.3688 779.0314 3.3335 784.5589 3.7080 818.0481 0.6659 835.2211 3.5027 894.7237 4.0165 903.9259 1.9668 907.4240 0.8530 919.4386 0.1371 938.3238 14.0334 976.2251 4.7398 993.0147 3.8912 994.2834 1.2245 1007.6771 20.3739 1024.2388 1.1215 1027.3068 1.6927 1033.2061 29.6189 1036.3331 6.5516 1040.7080 6.5608 1048.8820 74.7094 1053.6207 43.7985 1065.4570 22.8865 1071.2202 0.1080 1076.9907 0.5355 1148.1343 24.8894 1151.1074 5.0642 1183.4637 453.8322 1186.1169 178.6588 1198.8700 0.9675 1213.8415 25.5556 1239.0596 6.8397 1256.5476 3.6759 1273.2854 1.4884 1278.0272 1.2999 1299.2914 9.9960 1310.2355 1.2249 1315.7624 11.8238 1327.8086 860.4290 1338.3500 55.7664 1343.1436 3.7842 1345.2903 80.9036 1349.8223 25.0487 1350.9498 48.9182 1356.8205 23.7603 1373.1956 1.4407 1395.4165 4.2534 1400.3343 7.1216 1424.2283 4.4246 1425.3701 1.8764 1435.3864 7.4540 1440.3099 6.9912 1441.6646 5.7217 1442.3656 1.1078 1449.4107 9.0821 1514.0143 7.3968 1517.7007 2.4810 1517.8767 1.0466 1518.3674 1.0914 1523.0803 3.5671 1527.0026 1.4119 1529.7546 5.9868 1532.0794 5.0331 1534.4444 2.5864 1535.2599 3.7763 1537.1702 0.5857 1539.4052 5.9200 1544.6121 4.7551 1546.3804 3.7401 1727.1195 0.0082 1795.1602 319.5590 1804.1144 8.7256 3015.5069 1.0683 3017.3675 7.9111 3019.4452 7.4227 3029.3775 63.6310 3038.4160 0.9484 3039.8641 23.8068 3040.4863 19.2676 3042.4231 36.8018 3046.2487 37.5892 3048.0686 18.3324 3052.1734 11.0494 3052.6900 20.7307 3066.0450 22.2874 3070.7483 48.9709 3077.5151 20.8463 3082.8697 14.6402 3086.9841 33.6786 3095.9204 31.9891 3107.3673 67.8687 3110.0053 23.4031 3112.1867 46.0850 3112.5217 48.2557 3116.8890 51.5379 3118.1666 54.0697 3121.3894 33.0419 3143.8915 24.1099 3225.5701 0.0053 3228.2344 0.0265 > 0.94364 GHz 0.06420 GHz 0.06304 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$