NIST 07011519263D 1 1.00000 -390.68847 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 27 0 0 0 0 0 0 0 0999 V2000 6.7288 1.4049 1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5902 2.8914 1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1412 3.1945 1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2843 0.8471 1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4154 2.0908 1.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9457 1.9880 1.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6559 1.5027 1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 2.8696 1.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1549 3.3062 2.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1334 1.1819 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1329 1.3540 2.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4073 0.8393 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 3.0330 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 3.5455 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7480 4.2073 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 0.1304 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0601 0.3090 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 1.4679 2.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2264 0.7221 1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 1.5368 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0408 3.6200 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2868 2.7468 2.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3923 3.9139 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 3.9056 2.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 0.1086 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3931 1.5457 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 1 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 2 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 3 2 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 6 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 7 1 0 0 0 0 10 25 1 0 0 0 0 10 26 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. > 2015-07-01 > 4884-21-3 > B3LYP/6-31G* > 0.2870 debye > -390.688470730 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 24.2534 0.0019 60.3891 0.0030 95.2597 0.1012 138.4632 0.0649 147.8431 0.3159 231.6776 0.6255 319.5600 0.2545 359.1024 0.3186 454.4794 1.1819 523.0083 2.6488 628.2397 0.2717 643.8432 0.5577 727.9326 4.1035 788.9716 1.2293 819.5571 3.1842 830.7274 0.1217 857.0087 6.3231 875.5000 0.2159 895.2501 1.2804 912.1464 0.9142 913.1037 1.3292 940.6339 0.5163 958.7792 4.2471 973.3485 1.2180 986.8740 0.8518 989.6419 0.1969 1044.9074 1.6654 1061.2727 0.1491 1074.8580 3.1671 1098.2284 0.8392 1152.4019 2.2001 1179.0429 0.5890 1199.4382 0.5676 1215.6451 0.4266 1239.5130 1.7975 1247.4625 2.6984 1256.6064 1.1642 1270.5382 1.1640 1294.9139 0.0417 1309.2984 0.0953 1324.2828 7.9103 1339.0279 2.9065 1344.7520 0.2689 1347.9468 0.6190 1350.9922 0.5330 1354.4653 0.1403 1370.1406 0.5961 1417.2812 0.5061 1512.6686 0.9430 1515.2665 0.0024 1519.0164 0.1894 1525.3068 0.7332 1526.6630 2.6754 1537.4920 0.1093 1549.8248 0.0501 1722.2016 2.8895 2973.9047 23.8200 3008.5149 54.6835 3013.4953 38.4935 3042.0028 20.7983 3047.0485 0.9693 3048.6951 45.0716 3053.4276 19.5006 3056.0642 36.1168 3066.1423 62.3549 3069.9381 63.9842 3085.3657 28.0570 3097.6773 6.1880 3101.3524 22.7841 3108.7489 47.6436 3114.0807 91.2344 3203.0237 17.6407 > 3.39872 GHz 0.72361 GHz 0.63820 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$