NIST 08011214463D 1 1.00000 -352.56856 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 25 0 0 0 0 0 0 0 0999 V2000 -0.9026 0.1563 1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6748 1.1747 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 1.9620 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 -1.2585 0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0529 -1.5927 1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2026 -0.5864 1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 0.0363 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 1.4884 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7136 -0.0971 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9889 0.0534 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 0.5779 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7863 0.6368 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4985 1.8977 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 3.0437 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 -1.9958 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2989 -1.4513 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3549 -2.5701 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9349 -1.7424 2.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1117 0.2272 2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1437 -1.0987 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6165 -0.5147 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6854 2.2125 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7723 0.3322 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0176 -1.1484 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4469 0.4249 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 3 8 2 0 7 9 1 0 1 10 1 0 1 11 1 0 2 12 1 0 2 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 8 22 1 0 9 23 1 0 9 24 1 0 9 25 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. > 2012-08-01 > 13152-05-1 > B3LYP/6-31G* > 0.4032 debye > -352.568564093 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 75.3276 0.0440 125.5116 0.0106 146.6276 0.0831 200.8914 0.0404 258.3316 0.0211 292.1761 0.0900 314.0934 0.7656 348.4342 0.0917 377.5039 0.6256 430.4760 0.6533 514.0689 0.0944 529.2898 0.4301 649.2010 1.9744 709.4828 8.8488 742.0770 5.7846 765.8785 17.0101 835.7849 0.5144 852.9909 0.3044 900.4382 2.6069 952.3102 1.3358 965.4095 0.6059 983.9066 2.8180 993.5414 1.2939 1011.2559 1.9204 1040.8928 1.8257 1068.0524 1.5249 1108.7901 1.5669 1131.0833 0.2541 1137.4977 0.8019 1163.1920 0.6338 1191.1604 2.7267 1248.4580 0.4881 1270.1468 0.9597 1297.2953 1.0627 1310.4056 2.4618 1318.4697 0.2622 1331.5129 5.8005 1360.7777 6.1816 1373.3570 1.6955 1388.0707 0.9099 1400.0038 1.2295 1413.8576 5.6574 1420.6538 2.4736 1434.8039 1.0957 1451.9700 1.5554 1515.5803 0.3471 1517.7162 3.2243 1518.1402 1.8909 1527.5479 4.9223 1530.3033 3.6499 1534.1117 8.7675 1537.1497 2.5623 1734.0465 1.9694 3014.4226 19.9085 3018.3034 18.1100 3026.9185 4.0273 3032.0680 24.9456 3035.8812 11.8778 3038.6918 48.6904 3041.7490 47.5152 3048.7815 19.5969 3065.1957 55.4171 3073.3050 26.3002 3076.8645 67.3012 3085.4798 62.8739 3103.1302 40.6273 3112.1158 35.0802 3124.0507 13.8842 3153.8205 51.7395 > 2.05175 GHz 1.44798 GHz 0.95832 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$