NIST 06181211513D 1 1.00000 -488.74127 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 24 0 0 0 0 0 0 0 0999 V2000 -1.3028 0.0630 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4389 0.8724 1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9399 0.8587 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4543 0.0189 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6342 -0.8016 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7416 -0.7714 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7890 -0.0055 -0.3433 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8013 0.1183 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4995 1.1728 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0171 1.2311 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7077 2.2788 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8499 1.5235 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6130 1.4801 1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0738 -1.4494 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3906 -1.4137 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0175 0.3356 1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2390 -0.8672 0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2832 0.9578 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0601 2.1595 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2268 1.4442 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4499 0.2407 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3195 3.2845 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7893 2.2978 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5469 2.0712 -2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 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. > 2012-06-18 > 20651-65-4 > B3LYP/6-31G* > 1.7467 debye > -488.741269559 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 21.4957 0.0185 61.4068 0.0519 64.7044 0.0405 116.5140 0.0058 170.4623 0.0441 242.2214 0.0043 253.2063 0.1485 310.7901 0.2969 333.9272 0.6500 423.6756 1.3592 427.7074 0.3548 432.0070 0.5422 502.5663 8.2808 553.7783 10.7990 652.2062 0.0215 717.7146 1.8677 740.1947 1.9529 770.3771 10.3394 800.3588 0.5403 831.1152 0.0009 841.4999 42.8839 863.5534 10.6303 916.6998 1.9467 942.1521 0.1970 948.6228 0.0646 955.4405 0.0067 1016.5157 0.6459 1036.3437 2.9884 1066.1731 0.3670 1095.1299 2.1404 1131.7215 7.3911 1142.1345 6.6251 1190.3863 10.4148 1231.8830 1.7881 1247.3221 0.5531 1281.8647 110.4006 1296.1032 2.1795 1317.7717 0.9443 1332.1186 0.0738 1342.4025 0.9209 1365.2213 0.6375 1378.5633 1.3404 1415.1172 0.9126 1442.1237 1.5088 1460.9153 0.6211 1512.2584 0.1761 1517.2296 0.5388 1529.6944 5.5386 1530.0025 1.5104 1540.8898 3.0689 1563.2625 109.1404 1648.7466 4.2417 1670.7234 24.1328 3021.8398 4.3246 3026.3220 6.4541 3036.8996 71.5278 3043.1593 45.7434 3044.8245 2.0477 3060.3034 2.4787 3081.8498 45.7751 3107.8866 62.4325 3112.2491 44.6916 3182.6692 14.8883 3183.3526 11.9214 3220.3078 7.5850 3220.7255 5.5157 > 3.36996 GHz 0.40360 GHz 0.39119 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$