NIST 08041414013D 1 1.00000 -620.99380 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 36 35 0 0 0 0 0 0 0 0999 V2000 1.5203 -0.2795 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4177 0.9292 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 2.2550 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5427 3.4695 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7598 4.7984 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 5.9662 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8653 7.0738 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8124 8.1075 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1295 9.1087 0.2251 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2472 7.3978 1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 8.4863 1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1109 8.0853 0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1692 9.1934 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3253 7.8542 -1.6274 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0993 -1.2095 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0100 -0.1760 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 -0.3909 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9435 0.7795 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1989 0.9944 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1158 2.4016 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8693 2.1935 -0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 3.3270 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3183 3.5386 0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2279 4.9483 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9873 4.7178 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1765 5.8801 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8334 6.4889 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0443 7.7493 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 8.7372 2.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5795 9.3986 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 7.8148 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5429 7.1797 1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0615 8.8823 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 9.4647 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7789 10.1009 0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 8.6006 -1.8099 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 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 14 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 18 1 0 2 19 1 0 3 20 1 0 3 21 1 0 4 22 1 0 4 23 1 0 5 24 1 0 5 25 1 0 6 26 1 0 10 27 1 0 10 28 1 0 11 29 1 0 11 30 1 0 12 31 1 0 12 32 1 0 13 33 1 0 13 34 1 0 13 35 1 0 14 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. > 2014-08-04 > R54531 > B3LYP/6-31G* > 2.3152 debye > -620.993796319 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 26.2790 0.0897 34.6246 0.1430 44.7894 0.0827 57.2668 0.5176 62.9185 0.5468 77.4362 0.1679 88.4541 0.0154 105.8557 0.0917 133.3800 0.0032 156.7082 0.4164 196.7302 0.6263 228.8402 0.3586 230.3202 0.4783 246.5846 0.0049 252.4525 0.1130 295.2483 0.6006 338.6316 0.3786 360.7085 1.7640 391.7053 2.4842 454.3338 7.9566 458.7494 2.6871 536.5535 12.2321 546.3993 19.0778 617.3237 28.2613 626.4954 64.5170 729.9182 26.1210 740.3588 4.6229 762.4076 14.4158 773.9047 18.7552 779.4837 16.1052 834.4703 2.5185 856.4027 2.6041 895.7100 2.7250 906.4558 1.1011 929.9167 1.5919 947.9663 4.8624 982.7761 4.3181 1005.9636 4.2180 1019.0146 2.8387 1025.9748 4.5250 1045.8278 9.9271 1066.2167 3.8936 1072.9488 0.3294 1086.9888 30.2647 1132.2448 3.5793 1136.9020 2.1887 1152.9452 11.6751 1166.0142 190.4930 1224.0192 81.6485 1246.8525 7.7855 1264.9672 4.3059 1273.3983 8.0808 1284.6456 0.7761 1307.3058 0.2197 1338.8386 0.9972 1343.0269 1.6933 1345.2727 0.7680 1347.8204 0.6477 1353.9697 4.9483 1372.9193 6.1705 1392.6897 38.7241 1399.5095 30.6322 1414.0837 4.0605 1422.8501 1.9135 1430.3532 10.3917 1440.9159 0.5149 1442.4004 1.3793 1501.6943 2.9514 1515.5576 0.6550 1517.0253 2.4540 1519.2293 1.3469 1523.8064 3.2374 1527.3720 3.0654 1529.7139 4.4388 1529.8408 6.5994 1533.7512 0.9861 1541.9066 4.5397 1543.0234 4.0513 1709.8843 17.7537 1803.8998 331.4452 3013.5487 1.2753 3015.6955 15.2131 3023.7201 23.4072 3025.2345 0.8604 3032.4856 72.2715 3034.6829 26.1867 3038.5204 5.3450 3041.8070 47.5152 3042.3806 41.8585 3057.5674 2.4016 3059.6428 19.4252 3065.1255 14.9616 3074.0857 43.4998 3087.5529 14.9884 3099.5975 25.2934 3106.8297 90.1807 3107.1250 7.1994 3110.0462 31.0894 3112.2805 73.3793 3112.5425 50.5578 3181.9988 5.5007 3701.6190 65.6416 > 0.82258 GHz 0.25469 GHz 0.20920 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$