NIST 08031215053D 1 1.00000 -503.84267 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 28 0 0 0 0 0 0 0 0999 V2000 5.8247 1.7302 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9109 1.7615 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 1.0842 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8733 1.1511 1.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7087 0.5202 1.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0842 1.2049 2.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5671 0.4674 1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3743 -0.1839 1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 1.0364 -1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 0.3879 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5383 1.6974 -2.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 -0.2181 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0623 0.2987 -1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8986 2.2098 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8219 2.2644 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6473 0.0433 2.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8978 0.6984 3.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9532 0.7265 1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3720 2.2406 2.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3326 -0.6548 2.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7472 2.7714 -2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3401 1.2662 -3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6081 1.5914 -2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3776 -0.7208 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2751 -0.2516 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6589 1.2883 -1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2467 -0.2204 -2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 4 6 1 0 9 11 1 0 10 13 1 0 10 12 1 0 12 8 2 0 8 7 1 0 7 5 2 0 5 4 1 0 4 2 2 0 2 1 1 0 1 3 2 0 7 3 1 0 3 9 1 0 10 9 2 0 1 14 1 0 2 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 6 19 1 0 8 20 1 0 11 21 1 0 11 22 1 0 11 23 1 0 12 24 1 0 13 25 1 0 13 26 1 0 13 27 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. > 2012-08-03 > 3031-05-8 > B3LYP/6-31G* > 0.3495 debye > -503.842665784 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 79.6057 0.8560 92.0736 0.1104 110.2912 0.0358 153.2317 0.2577 160.7562 0.2607 197.8692 0.4192 224.3886 0.7540 258.2780 1.0090 336.4048 0.1529 344.6448 2.9523 349.0099 0.1285 414.7075 0.0407 428.6204 1.7082 485.5861 2.7398 517.4959 0.0448 531.0994 1.1787 564.9805 0.2807 570.7714 0.0826 647.5242 1.2506 658.2059 3.0360 728.4808 0.9936 777.9216 0.0068 799.4874 0.3749 818.0652 3.7647 833.3406 32.6677 886.2441 1.5782 902.5529 9.1672 950.5910 2.6019 957.4330 0.5933 963.7879 0.0629 1019.1159 5.2593 1035.0151 6.7162 1055.4735 2.8514 1076.7400 4.0098 1080.3107 2.1644 1080.4700 0.2834 1110.0782 2.8854 1195.9595 0.5293 1203.7681 0.2717 1215.0564 4.4292 1249.6792 3.8105 1272.1124 1.4699 1301.8837 2.0862 1380.9757 2.5549 1411.7380 0.9372 1416.2975 4.4013 1441.6217 0.1136 1442.6706 1.0237 1448.5687 2.2310 1450.2190 2.9720 1512.7505 4.9369 1512.8229 4.4959 1513.6535 10.1478 1516.7786 7.1463 1532.7616 1.6126 1534.4140 0.0113 1543.4223 3.8659 1558.9516 15.6287 1625.7033 2.9102 1660.5006 13.5367 1686.9091 4.4810 3038.7943 46.9228 3041.8322 21.7322 3043.3575 37.5620 3086.6441 22.9285 3088.2196 23.5227 3093.3407 16.0821 3122.7499 19.6235 3124.7129 16.5189 3159.7079 20.7068 3168.2188 15.2070 3173.8818 11.7519 3174.5679 17.8728 3192.3691 36.6650 3213.7778 16.3190 > 1.83324 GHz 0.53677 GHz 0.41843 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$