NIST 06121522363D 1 1.00000 -704.19215 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 49 48 0 0 0 0 0 0 0 0999 V2000 -0.0620 -0.2417 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2923 0.4722 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1868 1.9900 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5383 2.7130 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2611 9.4484 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9135 8.7188 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1437 10.9680 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0252 7.1996 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6754 6.4736 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7834 4.9549 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4322 4.2313 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1876 16.9262 0.5566 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3844 15.5106 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0433 14.8436 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6809 13.9415 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3581 13.2272 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 11.7006 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 -1.3225 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7416 0.1321 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5509 -0.0849 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 0.0535 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7722 0.2655 1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 2.4084 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7066 2.1968 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2082 2.2951 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0182 2.5035 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7387 9.2299 0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9363 9.0449 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 8.9348 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2380 9.1267 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6690 11.1877 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 11.3697 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5034 6.9840 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6982 6.7900 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1984 6.6866 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0021 6.8868 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2624 4.7424 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4546 4.5403 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7607 4.6483 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9541 4.4414 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0447 17.3381 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9956 15.1950 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9178 15.1930 1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3454 15.1373 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3941 13.6718 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6978 13.6268 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8644 13.4332 -1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9694 11.4861 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1664 11.3079 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 11 1 0 5 6 1 0 5 7 1 0 6 8 1 0 7 17 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 21 1 0 2 22 1 0 3 23 1 0 3 24 1 0 4 25 1 0 4 26 1 0 5 27 1 0 5 28 1 0 6 29 1 0 6 30 1 0 7 31 1 0 7 32 1 0 8 33 1 0 8 34 1 0 9 35 1 0 9 36 1 0 10 37 1 0 10 38 1 0 11 39 1 0 11 40 1 0 12 41 1 0 13 42 1 0 13 43 1 0 14 44 1 0 15 45 1 0 16 46 1 0 16 47 1 0 17 48 1 0 17 49 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. > 2015-06-12 > U131101 > B3LYP/6-31G* > 1.5622 debye > -704.192146371 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 9.1516 0.1602 11.5310 0.1618 21.9346 1.0750 29.8816 0.0174 46.2825 0.3159 53.3067 1.2236 64.6357 0.4828 82.4942 0.1334 89.8529 1.3504 103.9108 0.2995 108.7576 0.4707 124.0676 0.3491 139.6245 0.3649 146.3237 0.8204 150.7676 0.3659 163.6491 0.0698 169.1770 0.1312 173.2178 0.0210 222.6756 0.9884 250.1423 0.0039 258.8449 97.1713 272.8387 3.2566 305.4664 14.7508 306.7791 9.3210 360.5842 2.5789 402.4055 0.1938 438.0580 2.4302 486.8582 0.5059 500.2865 1.6164 531.6532 0.8442 541.9135 3.9987 737.0993 0.0770 737.3091 6.0252 738.8946 3.3097 745.2051 0.0738 759.1990 0.9305 780.3427 0.0062 801.7573 0.7001 831.4239 1.1776 874.8234 1.0942 904.6433 1.6600 922.7758 2.6959 958.7175 10.7323 978.0068 1.2171 984.6264 0.0463 996.0910 0.0834 1009.7693 0.5305 1015.9913 22.4336 1020.6435 10.2644 1027.3737 1.2753 1045.1884 17.0277 1050.6275 23.0363 1055.3023 14.5941 1059.9402 0.3796 1066.9434 0.4943 1068.9182 0.5175 1072.3132 0.1493 1073.4556 0.0211 1078.6375 1.0487 1102.5270 51.3085 1110.6148 0.6315 1150.7202 1.9683 1180.0207 6.1798 1221.8416 0.1075 1227.9944 3.4893 1239.2191 0.8750 1246.9212 44.2462 1256.4733 10.8503 1262.5283 14.2183 1274.6942 23.1203 1286.4150 1.6701 1293.4948 3.4537 1312.6235 1.8766 1316.1020 0.2932 1328.7933 0.3132 1335.2797 0.3215 1339.0828 1.4136 1340.7987 1.5660 1342.4364 0.2586 1348.5028 0.2150 1349.7561 0.1839 1355.4142 0.1828 1356.3738 0.0173 1359.4418 2.3810 1377.5847 1.6139 1395.8548 0.4135 1410.2224 0.5243 1419.9829 0.3101 1422.6792 0.1542 1425.4969 0.0300 1426.0034 0.2787 1442.3893 1.0060 1471.4524 27.2664 1507.9720 1.5145 1512.2915 0.0117 1512.5691 0.1097 1514.5847 0.0113 1515.1433 0.0788 1517.1663 0.0844 1518.7319 0.4598 1523.6339 0.1039 1529.1227 0.8468 1529.9307 5.5367 1534.6509 0.0763 1539.4797 1.2271 1541.5376 1.1372 1543.2705 0.0560 1545.7547 5.6977 1758.3937 8.2582 2966.2000 70.4984 3007.0599 58.6270 3009.2588 0.4338 3009.5971 0.2982 3010.4611 1.3263 3011.1443 4.0109 3012.0728 7.2956 3013.2073 0.2671 3014.0849 3.8835 3016.5742 3.1908 3020.7252 0.8814 3024.7207 2.8556 3027.6664 2.4609 3029.0145 318.2806 3029.4762 8.2735 3030.0889 4.3430 3031.7918 4.9594 3035.0365 4.3661 3040.0100 2.2666 3041.0464 44.1822 3046.2830 2.7115 3052.6867 3.6224 3058.2997 2.6546 3064.3481 5.3055 3070.5433 4.0895 3075.9392 113.2825 3080.1293 238.7348 3105.4027 69.6893 3110.1401 45.7716 3128.5678 28.9107 3156.1922 22.7157 3744.7272 6.0401 > 4.02901 GHz 0.05341 GHz 0.05320 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$