NIST 07021418043D 1 1.00000 -554.39702 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 32 31 0 0 0 0 0 0 0 0999 V2000 -0.2548 0.9027 0.0817 I 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 -0.2700 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8055 0.6262 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2658 0.8538 1.5908 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2929 1.1006 -0.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4407 1.9834 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0213 3.4313 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2323 4.3750 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8526 5.8467 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0655 6.7861 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6969 8.2617 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9127 9.1972 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5385 10.6700 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 -0.9260 1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6869 -0.8168 -0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0923 1.6290 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9482 1.8613 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3188 3.7271 -1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4843 3.5007 0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9282 4.0641 0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 4.2763 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1612 6.1605 -0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2972 5.9467 0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7527 6.4723 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6251 6.6765 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0132 8.5780 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1346 8.3729 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5933 8.8832 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4767 9.0827 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4277 11.3105 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8902 11.0249 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9989 10.8206 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 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 2 14 1 0 2 15 1 0 6 16 1 0 6 17 1 0 7 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 11 26 1 0 11 27 1 0 12 28 1 0 12 29 1 0 13 30 1 0 13 31 1 0 13 32 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. > 2014-07-02 > R248387 > B3LYP/GENECP > 2.1892 debye > -554.397021875 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 17.6529 0.0644 25.1363 0.5697 35.8093 0.4116 48.0657 0.5161 56.5205 0.5912 68.1616 0.4604 100.5138 0.1113 108.6886 0.3324 132.6063 0.3511 153.4296 0.0920 159.9514 0.0859 189.4187 1.0028 219.4785 0.2174 246.0694 0.0072 295.8214 11.1996 304.1636 0.6501 365.4551 4.8654 430.2599 2.9562 459.5198 7.5599 467.5819 7.5174 527.6926 11.3832 673.0306 13.3095 739.6796 4.8187 745.4651 0.4712 762.1762 2.5667 769.0470 1.4664 806.5287 0.1167 838.9774 2.1659 879.8926 1.8994 904.6497 0.7561 914.1842 8.3830 972.0933 3.6016 1003.4734 1.2922 1005.4620 20.5747 1040.3504 26.6517 1047.8332 0.0825 1051.6526 9.9456 1069.4538 0.3120 1072.2480 1.5097 1085.9564 5.5040 1129.1397 147.0317 1150.2381 3.4296 1212.4654 7.0293 1223.9488 37.1498 1241.2563 0.7416 1255.0075 3.7236 1282.8704 24.7183 1297.8027 228.9373 1308.1447 126.0377 1324.6564 33.3513 1342.1055 1.2725 1348.6757 5.0251 1353.5718 1.5931 1355.7270 4.8145 1360.0638 12.5278 1398.5741 5.4929 1423.5416 1.2693 1427.1356 0.3056 1441.1586 0.0065 1442.1082 3.0927 1480.7844 25.5402 1513.7169 3.5055 1514.7485 0.5455 1516.8869 6.3187 1518.9337 0.2279 1524.2794 0.4567 1529.2895 5.8766 1532.5188 1.7290 1540.1511 0.3714 1545.1963 5.2700 1819.9229 212.8863 3011.9374 0.4946 3014.5787 3.2715 3016.8272 2.3544 3024.6116 4.0886 3029.9026 117.9741 3033.8290 3.6681 3039.8690 1.3694 3041.6890 41.8906 3047.6235 1.8841 3052.7118 22.8128 3063.2934 0.7215 3075.8000 105.5696 3089.9477 33.2189 3097.5231 36.6216 3106.3427 70.6724 3110.8396 44.7138 3146.6026 22.6652 3160.5093 1.9159 3244.1313 0.0385 > 0.99193 GHz 0.10401 GHz 0.09682 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$