NIST 07191209333D 1 1.00000 -852.03499 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 46 46 0 0 0 0 0 0 0 0999 V2000 6.5691 1.6648 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1994 1.8926 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2435 0.9918 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6403 -0.1606 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9993 -0.4006 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9536 0.5050 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6240 2.6263 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6488 2.6279 -2.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4689 4.0671 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2016 1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7762 3.6519 1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9061 2.7837 2.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7796 2.2203 3.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2587 2.2595 3.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3352 2.5182 2.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4768 1.6388 1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6673 2.0010 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7461 0.6879 0.9509 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5287 3.3691 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7334 3.6913 -1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8726 2.7826 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 1.1892 -0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8965 -0.8640 0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3209 -1.2954 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0108 0.3159 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5958 2.2515 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4505 3.2754 -2.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8143 1.6183 -2.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7019 2.9942 -2.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5301 4.5020 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2754 4.6774 -0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4177 5.2714 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6262 3.7115 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6902 3.9879 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6527 1.1464 3.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9923 2.3322 4.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8244 2.7089 3.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5799 2.7346 4.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1951 1.1791 3.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5637 2.0082 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7815 1.2022 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6125 3.3743 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4075 4.1466 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6136 4.6654 -1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6608 3.7222 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8613 2.9382 -2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 1 7 1 0 14 15 1 0 15 16 1 0 7 8 1 0 16 17 1 0 16 18 2 0 7 9 1 0 17 19 1 0 19 20 1 0 1 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 2 0 1 2 1 0 2 21 1 0 3 22 1 0 4 23 1 0 5 24 1 0 6 25 1 0 7 26 1 0 8 27 1 0 8 28 1 0 8 29 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 11 34 1 0 13 35 1 0 13 36 1 0 13 37 1 0 14 38 1 0 14 39 1 0 17 40 1 0 17 41 1 0 19 42 1 0 19 43 1 0 20 44 1 0 20 45 1 0 20 46 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. > 2012-07-19 > R420361 > B3LYP/6-31G* > 1.9460 debye > -852.034992851 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 17.6202 0.1014 25.3744 0.1436 27.9522 0.1502 40.2200 0.0528 49.1331 0.2226 58.1799 2.0466 69.6199 0.0730 82.4832 1.1746 91.4607 0.0799 101.2092 0.3528 123.8990 0.7625 159.8281 1.1762 192.1430 0.5872 200.4178 0.1466 219.2926 0.4708 243.9164 0.2220 245.1558 0.0350 266.0150 1.7765 279.1119 1.0361 293.1867 1.6064 318.4876 3.0823 328.1608 7.1604 343.8064 1.7511 380.5109 0.8395 419.4836 0.0205 427.6210 2.2351 446.0110 1.7282 471.3206 8.9960 511.5291 3.5090 564.6409 2.7923 567.8414 3.1925 580.4312 3.5494 634.7734 0.2325 666.3655 15.7063 719.8795 29.0726 740.6499 1.4049 744.0167 1.6859 760.9544 2.8639 779.3616 18.3748 806.8432 6.4214 829.3392 0.7792 854.7707 11.3159 866.9712 0.5929 885.4994 10.9065 899.5566 1.3862 910.2759 4.7183 925.7397 4.9684 931.8773 2.3548 972.5877 2.3914 974.1724 0.4789 988.2711 0.4109 997.0412 3.3508 998.1340 4.2537 1016.9839 0.0523 1031.9105 0.0820 1045.7150 4.6780 1054.4456 4.7369 1060.1811 12.2338 1067.7401 11.2841 1091.1749 1.4582 1102.1741 1.9144 1109.4020 1.8826 1119.4543 95.3401 1123.4894 2.1987 1126.3161 24.5833 1142.9542 3.8153 1185.9640 0.3528 1192.0079 0.0803 1218.9991 0.1617 1230.4921 2.7009 1241.7092 126.8649 1255.5181 16.5064 1272.2134 0.6595 1290.1924 73.7988 1323.3783 1.2277 1324.6465 46.6649 1329.8756 21.3472 1344.6617 30.9818 1352.1597 3.2790 1360.9848 4.3048 1370.3832 0.9262 1396.2422 5.4963 1401.1072 5.2618 1402.6922 7.3674 1416.4855 4.9024 1436.1691 3.4767 1441.8991 3.0023 1443.8996 0.8346 1447.6820 5.3379 1501.9007 3.8183 1503.0415 5.9928 1503.7231 5.1558 1508.9995 3.7285 1510.3929 14.4610 1516.8770 0.4430 1523.1096 9.9293 1523.3164 4.1910 1525.7547 4.9390 1528.8177 0.6089 1529.1783 6.6459 1538.4854 4.3922 1547.6714 11.2342 1641.9507 0.8600 1663.1998 3.4728 1761.0608 2.2190 1818.8059 218.8610 3011.1622 25.4887 3026.8360 50.6760 3032.7130 22.0228 3041.8618 41.6230 3044.1089 4.5880 3045.1974 35.2750 3049.2002 2.9178 3057.5544 38.8714 3059.1195 53.8307 3066.1134 32.5438 3079.2058 18.2047 3085.6082 0.5616 3102.2889 11.2354 3105.0701 25.3454 3107.2486 51.8828 3111.3367 24.3181 3117.4787 27.7350 3119.2905 25.7071 3127.8068 38.9103 3149.8473 16.5528 3157.9005 20.3344 3171.6168 5.5587 3178.3746 1.3489 3187.4622 18.3044 3194.6300 28.6969 3204.9742 25.8314 > 0.47743 GHz 0.19948 GHz 0.17814 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$