NIST 06301412133D 1 1.00000 -1100.77760 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 59 58 0 0 0 0 0 0 0 0999 V2000 3.0308 21.7702 3.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2711 20.7834 2.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6474 20.2915 2.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9630 20.4826 0.8475 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5476 6.0969 1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8483 7.4114 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6488 5.0402 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 19.5342 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7723 19.8147 -1.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8248 18.5665 0.3754 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7442 8.4655 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0441 9.7805 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 18.8002 -2.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 17.7832 -2.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 20.8916 -1.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5623 17.8182 -1.7141 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4798 17.0282 -3.5463 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9342 10.8295 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2350 12.1463 -0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6165 16.8387 -1.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2831 15.5308 -1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4209 14.5071 -1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1157 13.1869 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3376 3.7303 1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0195 22.0839 3.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8374 22.2992 3.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 20.2627 2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4136 20.8601 2.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7494 19.2272 2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3930 6.3027 2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5961 5.6853 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0050 7.2042 -0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7987 7.8235 0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8041 4.8349 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5991 5.4499 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5865 8.6723 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7944 8.0529 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2079 9.5729 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9905 10.1970 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5912 18.2314 -1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1683 19.2713 -3.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5990 21.7121 -0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7146 20.5521 -1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3727 21.2542 -2.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7667 11.0349 1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9894 10.4134 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4131 11.9399 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1738 12.5692 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7696 16.6821 -2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5039 17.3110 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0699 15.7428 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3659 15.1179 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6215 14.3029 -2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3474 14.9369 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9301 13.3896 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1799 12.7672 -0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1411 2.9964 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2125 3.8977 2.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4099 3.2791 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 8 1 0 5 6 1 0 5 7 1 0 6 11 1 0 7 24 1 0 8 9 1 0 8 10 2 0 9 13 1 0 9 15 1 0 11 12 1 0 12 18 1 0 13 14 1 0 14 16 1 0 14 17 2 0 16 20 1 0 18 19 1 0 19 23 1 0 20 21 1 0 21 22 1 0 22 23 1 0 1 25 1 0 1 26 1 0 2 27 1 0 3 28 1 0 3 29 1 0 5 30 1 0 5 31 1 0 6 32 1 0 6 33 1 0 7 34 1 0 7 35 1 0 11 36 1 0 11 37 1 0 12 38 1 0 12 39 1 0 13 40 1 0 13 41 1 0 15 42 1 0 15 43 1 0 15 44 1 0 18 45 1 0 18 46 1 0 19 47 1 0 19 48 1 0 20 49 1 0 20 50 1 0 21 51 1 0 21 52 1 0 22 53 1 0 22 54 1 0 23 55 1 0 23 56 1 0 24 57 1 0 24 58 1 0 24 59 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. > 2014-06-30 > U320596 > B3LYP/6-31G* > 2.8721 debye > -1100.77760191 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 6.9461 0.0431 17.2615 0.3267 19.2970 0.0924 32.6676 0.6375 37.0792 0.6510 41.3663 0.1186 46.8629 1.0741 48.2000 0.9689 61.9406 0.5299 66.9541 1.1262 73.4920 0.1814 82.9657 2.6319 95.9873 0.8958 102.6567 0.1062 108.1203 0.1021 113.6503 0.3937 122.5211 0.2850 129.3040 0.6427 139.5287 0.0914 146.0302 0.0412 164.5040 0.0604 168.4196 0.0268 172.0810 0.1148 175.9063 0.2856 235.5598 2.5094 250.6005 0.8324 252.8574 0.1757 254.4616 2.9104 299.0398 5.5704 310.1831 8.0657 340.2857 3.3281 356.1300 4.5462 358.8213 3.6454 371.7232 11.5640 400.8256 12.4209 430.4856 0.8843 457.6255 3.9424 474.0857 12.1981 504.6153 0.1173 517.6270 1.1572 560.4591 11.4584 599.9837 3.6152 626.3604 3.4748 688.6025 15.1472 720.5958 2.2843 739.5605 5.7904 740.0782 0.2061 744.3128 2.5890 754.7535 0.2535 765.4947 32.5644 774.4564 4.0269 805.4501 1.5137 831.3124 13.1576 845.7562 0.8659 874.5145 4.7569 905.0332 1.6832 917.2591 4.6102 934.0693 10.3606 957.6269 39.1638 966.7330 39.4390 971.7226 3.1031 987.3400 9.5384 990.7231 3.9895 999.6386 1.2400 1011.3002 39.6167 1022.3147 64.7573 1026.1876 20.1209 1036.1447 37.6599 1045.3000 19.8875 1047.3524 15.8181 1057.6771 11.1978 1066.9189 0.6499 1067.8795 2.2165 1071.7774 3.3406 1072.8616 0.1485 1074.7587 0.5242 1090.4366 2.7122 1112.0051 1.9932 1152.1049 4.8794 1159.0703 21.3648 1188.8823 188.3859 1192.8559 77.7084 1213.8362 1.9290 1228.5476 0.9091 1238.4628 3.6178 1253.4413 107.7310 1255.7671 102.3604 1270.0086 27.5321 1277.2181 254.5399 1286.5949 89.9356 1304.1339 8.8165 1312.2031 11.8758 1316.8541 4.8905 1323.3141 3.3093 1333.0686 0.5030 1336.4256 139.3967 1337.6802 45.4686 1339.4068 3.4904 1344.6123 1.0981 1348.8785 0.5548 1351.5543 2.1085 1356.1953 0.0897 1358.2746 1.7519 1368.4423 2.2507 1382.9396 5.1536 1395.3400 3.7597 1402.8362 30.2934 1415.4607 0.8109 1425.4408 0.4483 1426.9010 0.2538 1428.4876 0.1646 1441.4447 14.6300 1442.7329 0.7261 1444.5150 169.6156 1468.7571 9.0352 1475.7650 5.2357 1495.8563 39.6913 1509.1841 72.1629 1513.2471 0.8572 1513.6011 0.0072 1515.1154 2.3343 1516.6457 0.4790 1517.7313 4.0589 1519.2007 0.7142 1520.2798 3.3736 1522.5882 0.3047 1528.0659 0.8644 1530.3644 5.6973 1533.9252 0.3325 1539.2806 1.2896 1543.4902 0.1689 1546.0972 5.9790 1552.9733 66.3548 1733.7073 0.9852 1792.1516 306.0067 1822.7997 221.9894 3009.7950 0.4189 3010.8094 0.0808 3012.2644 1.0087 3013.3715 0.4400 3015.9763 3.4559 3017.1668 3.2935 3022.7918 0.3252 3027.4152 3.6989 3029.8517 238.6879 3031.2182 0.0600 3032.4375 6.4992 3035.3347 2.0492 3039.9694 1.0156 3041.2279 44.0055 3045.3880 0.4531 3046.1400 43.3358 3051.9361 21.6793 3055.0962 2.7918 3063.9282 8.4761 3071.9479 2.4706 3078.2810 226.4864 3083.4767 25.8268 3085.6181 20.9640 3087.9041 32.9393 3096.5581 40.6763 3105.1904 29.8225 3106.0279 70.5350 3110.1199 45.9294 3140.8071 4.2748 3141.5048 9.0838 3144.6468 22.0946 3156.6766 13.5582 3189.7884 2.6945 3191.5892 6.9632 3238.9244 16.9008 > 0.41777 GHz 0.03930 GHz 0.03684 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$