NIST 08021421083D 1 1.00000 -587.24390 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 41 41 0 0 0 0 0 0 0 0999 V2000 -0.7998 -0.0765 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8693 -1.0618 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0246 -0.3776 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8105 1.0459 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5238 1.2446 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5961 -2.5284 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8028 -3.3667 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4733 -4.8553 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6745 -5.6996 1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3491 -7.1895 1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5498 -8.0329 1.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2255 -9.5234 2.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4254 -10.3664 2.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1022 -11.8570 2.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3058 -12.6911 3.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 -0.0597 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 -0.3441 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9774 -0.7980 0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5851 1.8041 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0566 2.1839 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 -2.9408 -0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7822 -2.6578 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 -2.9698 1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6111 -3.2525 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0830 -5.2510 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6598 -4.9680 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0637 -5.3043 2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4886 -5.5856 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9618 -7.5852 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5333 -7.3033 2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9361 -7.6377 2.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3660 -7.9181 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8407 -9.9189 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4082 -9.6381 2.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8100 -9.9722 3.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2437 -10.2519 1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7196 -12.2514 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2845 -11.9720 3.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0424 -13.7495 3.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6894 -12.3427 4.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1276 -12.6247 2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 1 5 1 0 1 16 1 0 1 17 1 0 3 18 1 0 4 19 1 0 5 20 1 0 6 21 1 0 6 22 1 0 7 23 1 0 7 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 10 29 1 0 10 30 1 0 11 31 1 0 11 32 1 0 12 33 1 0 12 34 1 0 13 35 1 0 13 36 1 0 14 37 1 0 14 38 1 0 15 39 1 0 15 40 1 0 15 41 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. > 2014-08-02 > R40706 > B3LYP/6-31G* > 0.6902 debye > -587.243895777 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 19.3794 0.0009 28.8830 0.0224 36.0944 0.0415 46.9355 0.0012 76.5061 0.0040 80.8175 0.0659 86.9786 0.0077 121.8646 0.0013 131.0829 0.0008 147.5256 0.0515 159.8052 0.0042 164.6276 0.0001 177.9758 0.0484 230.6234 0.0423 248.7569 0.0624 252.2908 0.0013 332.0854 0.2089 353.5893 0.0469 373.6395 12.8154 438.6385 0.0764 475.2634 0.0086 510.1028 0.1700 525.3762 0.4374 691.0839 14.7884 691.3316 15.4858 737.5805 4.9080 738.7925 1.4786 743.8909 3.4502 760.7598 0.0176 795.9341 0.4083 820.3354 8.3196 843.5575 0.7812 879.7348 0.7524 902.5761 0.5464 905.6193 3.0531 928.0245 10.1676 935.3129 4.1403 949.3370 0.6972 963.5129 9.3495 992.9266 0.4175 995.6131 0.0929 1013.7661 0.0104 1022.0549 2.4190 1032.8235 0.6661 1052.3776 0.0418 1053.2312 0.4650 1067.5230 0.3306 1070.6986 0.0070 1073.1405 0.1045 1089.4082 0.8954 1116.6881 0.0354 1129.2367 0.1309 1148.6062 1.6871 1164.5055 0.0012 1167.9174 0.0013 1225.9206 0.0176 1237.6398 7.2173 1256.5505 0.0054 1272.9308 1.0104 1282.3199 0.6046 1291.0825 0.0080 1305.6508 7.8813 1319.8932 0.0728 1327.1966 0.1719 1335.2801 0.0313 1340.8008 0.0115 1344.2170 0.2498 1352.2151 0.0031 1353.3551 0.0993 1357.8408 1.7670 1384.9336 5.9239 1399.4407 1.8447 1417.5898 0.1197 1426.5888 0.4891 1427.5484 0.3384 1434.1722 3.2436 1442.8295 1.0342 1450.6185 8.4300 1505.6599 1.9174 1512.8147 0.0665 1513.1867 0.0770 1516.5522 0.1205 1516.8641 0.0997 1522.2676 0.5266 1529.2730 0.2335 1530.6430 5.5306 1536.3228 1.0092 1541.8928 0.0332 1545.3377 4.7891 1602.2137 8.2085 1679.6959 7.6283 2994.6982 21.3961 3009.0977 0.0419 3009.7501 0.0289 3011.8875 14.4123 3012.0360 5.1569 3013.2029 0.5312 3016.9460 0.2752 3023.2768 19.4603 3024.6325 10.9967 3028.2966 91.3490 3030.3580 0.0081 3031.4724 0.3959 3032.1156 137.7851 3035.2959 0.0601 3041.3790 44.1336 3042.8606 0.1355 3049.5895 14.0907 3053.3275 0.2443 3063.7846 2.6345 3072.7727 25.4567 3078.9711 227.1830 3105.8410 70.3487 3110.4774 45.7207 3208.8900 15.9879 3224.3597 22.2387 3241.1512 16.7326 > 3.61952 GHz 0.09988 GHz 0.09784 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$