NIST 08061409233D 1 1.00000 -785.84557 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 33 34 0 0 0 0 0 0 0 0999 V2000 6.3099 1.5991 -1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9685 0.5155 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9282 1.7021 -1.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2203 -0.4687 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3237 0.5096 -0.8842 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1649 0.7314 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8334 -0.3549 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6697 0.7584 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7584 0.8574 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6438 1.8752 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0498 -0.5673 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 2.0062 -0.6418 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 -0.2637 -0.2837 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9254 3.2426 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8854 4.1680 -0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3113 1.4425 -0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 2.3704 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4371 3.7408 -0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9036 2.3383 -1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4463 2.5314 -1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7045 -1.3191 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 -1.1165 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7141 1.3314 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8880 0.3248 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 0.1012 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1005 -0.3671 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9052 -0.6137 0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7640 -1.5290 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7379 2.7853 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9575 3.5840 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1059 5.2301 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 0.3906 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 4.4662 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 5 11 1 0 6 8 1 0 8 12 1 0 8 13 2 0 9 10 1 0 12 17 1 0 1 2 1 0 2 4 2 0 4 7 1 0 7 6 2 0 6 3 1 0 1 3 2 0 10 14 1 0 14 15 2 0 15 18 1 0 18 17 2 0 17 16 1 0 10 16 2 0 1 19 1 0 3 20 1 0 4 21 1 0 7 22 1 0 9 23 1 0 9 24 1 0 9 25 1 0 11 26 1 0 11 27 1 0 11 28 1 0 12 29 1 0 14 30 1 0 15 31 1 0 16 32 1 0 18 33 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. > 2014-08-06 > U307495 > B3LYP/6-31G* > 3.1868 debye > -785.845573017 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 4.2029 0.2775 27.2592 0.2818 29.3169 1.2032 56.3601 0.6367 83.4465 2.8346 86.3055 1.9894 134.5799 6.3260 164.2955 5.6482 201.3000 1.2167 211.8154 1.9313 233.4939 1.0579 257.9657 0.2880 298.6053 1.2058 320.4121 1.0019 331.8613 5.3209 383.4779 1.0379 424.1822 0.1046 427.0700 0.2763 449.5868 4.0777 504.2661 2.9021 528.6736 13.5172 533.0670 5.3785 563.5091 52.5477 579.2089 1.3733 586.2738 44.6578 638.9818 3.3016 650.3127 6.4361 697.9693 10.3832 706.2443 7.8411 759.3277 1.0686 763.4839 19.4708 788.1373 36.4684 812.5596 4.0374 830.9577 0.8514 853.6460 37.2496 877.0732 0.0147 898.0563 15.5249 925.6455 10.2236 952.5518 1.7192 960.1022 0.5760 961.8350 8.5806 977.9906 1.0983 1013.5467 0.7958 1028.3296 1.7087 1042.6895 1.7323 1074.1099 67.3059 1075.9203 7.8546 1120.3913 12.5568 1142.0699 9.9533 1148.2140 7.4118 1183.5216 0.7647 1198.0443 4.5476 1205.7660 81.7537 1208.0477 109.1643 1218.0622 6.4278 1275.2695 370.2655 1296.0529 3.4397 1309.3287 227.8971 1337.8435 59.9851 1343.2019 0.7780 1363.6371 93.6869 1371.4195 12.1788 1441.0019 0.3705 1461.9443 12.0580 1474.1461 250.1511 1499.5222 18.7057 1514.8426 29.1137 1518.1537 21.2255 1521.8741 5.8531 1533.0738 49.1173 1537.6081 18.7909 1561.3472 190.0569 1586.1011 350.7449 1624.5414 1.2811 1651.7670 120.3240 1665.4424 105.1032 1668.8489 77.8729 1758.4209 165.9812 3031.9327 60.8153 3044.0915 31.0504 3093.4645 38.9282 3099.8508 20.2622 3125.6685 19.5499 3162.6571 26.1991 3166.8788 12.1214 3180.7087 17.3226 3183.7860 17.8001 3202.1499 30.6941 3218.3627 6.8627 3220.0062 3.3835 3233.1365 9.9217 3261.1539 4.6227 3620.4040 11.8505 > 1.52390 GHz 0.14850 GHz 0.13664 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$