NIST 07011511413D 1 1.00000 -388.27106 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 22 0 0 0 0 0 0 0 0999 V2000 3.0231 3.8453 1.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1143 3.6571 3.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4239 3.0369 3.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7381 4.4995 1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5415 3.8362 4.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5613 1.6459 3.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 3.9512 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7609 3.2649 4.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7783 1.0690 4.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8835 1.8776 4.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8779 4.4577 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1319 2.8713 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9853 4.6336 3.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2743 3.0320 3.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5581 5.4988 1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4526 4.9188 3.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7027 1.0094 3.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 2.9574 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0907 4.4737 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 3.9037 4.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8617 -0.0121 4.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8313 1.4306 4.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 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 3 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 4 7 2 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 6 3 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 6 2 0 0 0 0 9 21 1 0 0 0 0 10 9 1 0 0 0 0 10 22 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 > 768-56-9 > B3LYP/6-31G* > 0.1344 debye > -388.271060050 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 35.1655 0.0061 59.8099 0.0261 88.7110 0.1215 113.2600 0.0708 258.5340 0.3733 284.0658 0.3074 343.3456 0.0709 417.1025 0.0153 427.3925 1.1303 510.2084 4.6168 584.3844 7.4792 636.8541 0.0173 652.5811 10.9850 715.7629 23.9964 768.5622 21.3719 783.8465 0.7278 831.2041 1.0091 860.5528 0.0052 917.2373 0.3163 939.7896 37.1825 953.3941 0.0624 964.5940 0.0058 993.0550 0.0574 994.3303 2.9649 1018.3592 0.4065 1026.4845 1.4780 1039.5643 11.3258 1059.0200 2.4617 1094.4376 3.5991 1139.3402 3.4867 1192.1974 0.0552 1213.6536 0.0856 1230.5382 1.6188 1232.7503 1.1426 1297.2972 2.3070 1318.0639 0.1332 1341.5444 1.2250 1361.8058 0.0200 1371.5260 0.3288 1383.6363 0.2996 1475.0416 0.8235 1501.8755 4.5916 1509.1479 1.6141 1528.1352 3.7078 1546.8336 11.3061 1643.9631 0.9666 1665.5046 6.5542 1732.8262 9.6592 3024.8982 14.2969 3042.3156 36.2517 3070.8612 5.5624 3091.4423 27.8558 3134.8697 29.4229 3155.2288 7.9418 3170.6189 11.3389 3172.5595 6.9131 3185.9270 6.5406 3194.7103 43.4715 3207.5665 24.0174 3233.6532 23.2927 > 4.00547 GHz 0.59099 GHz 0.54264 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$