NIST 08031215063D 1 1.00000 -597.72477 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 32 31 0 0 0 0 0 0 0 0999 V2000 -0.0210 1.0250 0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 0.7764 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7904 0.4519 -1.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2259 1.9145 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7944 1.9365 0.9842 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6186 2.9918 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7437 2.3888 -2.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 4.2294 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3748 3.4799 -1.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 3.7127 -1.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5097 3.7117 -3.2511 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4343 4.2467 -4.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0431 3.2554 -5.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 0.1598 0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2874 1.1742 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5650 1.9117 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 -0.1012 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2006 -0.4722 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6446 0.2822 -2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1616 1.2358 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3993 1.5668 -2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1986 3.1563 -2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5401 2.0042 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3967 4.6673 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5029 4.9852 -1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0128 3.9412 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3834 3.4823 -3.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 4.5018 -3.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 5.1762 -4.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 3.7021 -5.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7707 2.9712 -5.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4331 2.3434 -4.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 2 4 1 0 6 8 1 0 6 9 1 0 4 5 2 0 9 10 2 0 2 3 1 0 9 11 1 0 4 6 1 0 11 12 1 0 1 2 1 0 12 13 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 17 1 0 3 18 1 0 3 19 1 0 3 20 1 0 7 21 1 0 7 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 11 27 1 0 12 28 1 0 12 29 1 0 13 30 1 0 13 31 1 0 13 32 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 > 33471-69-1 > B3LYP/6-31G* > 4.8261 debye > -597.724773920 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 37.9591 1.3251 40.9738 0.6857 46.3891 0.1665 62.6722 4.3328 97.9522 0.6728 139.9827 5.9586 198.1706 3.3518 214.8288 2.0577 229.9952 0.6476 239.8880 0.8562 251.3397 2.3433 253.2560 2.9319 272.2599 1.8639 282.9313 1.6409 290.2774 3.3690 297.6644 3.6312 333.9364 8.7012 352.4330 3.0205 371.4130 1.5789 384.0394 3.6293 456.1181 10.0594 492.0107 60.3052 515.2240 7.9589 551.0277 1.9918 562.7364 9.9745 724.3122 0.1839 752.2003 3.8814 773.3856 0.1803 790.3569 2.1908 871.6232 1.0639 894.6875 7.9574 915.0193 4.4069 941.1942 15.5569 947.8226 0.6275 965.3047 9.7536 979.2914 3.9646 1025.2235 52.4867 1046.0412 29.7744 1073.0087 6.8386 1124.3497 4.2798 1128.8057 3.9083 1152.8839 13.5086 1179.5743 9.6584 1190.1074 17.0788 1212.6939 83.8805 1214.9788 11.8092 1254.4778 18.8863 1292.3164 28.7346 1328.9315 0.4193 1331.9134 55.7153 1374.1541 6.4542 1405.2114 6.5626 1414.5206 3.0239 1418.7996 12.7690 1439.3717 15.7114 1441.5620 4.4354 1445.6918 4.9254 1510.3957 10.6786 1518.0568 4.8477 1519.2013 11.1616 1520.5316 1.8002 1522.2561 6.6171 1526.2799 4.8671 1532.1113 3.3190 1537.9745 20.1588 1541.3616 4.2324 1546.9649 11.5635 1549.5980 13.2500 1572.7662 224.4292 1748.3653 197.3880 1784.4504 112.7788 3037.4085 15.6440 3045.2457 47.4037 3046.3629 13.0891 3048.9603 23.9594 3055.8112 31.6754 3059.7252 30.0876 3063.3626 20.8619 3109.5378 35.5685 3109.9936 34.3517 3114.3708 11.3628 3128.8672 19.4732 3131.8268 37.0297 3137.9859 13.3539 3140.3227 19.5323 3150.8562 5.5561 3151.2363 14.6565 3155.1452 18.2126 3166.5876 8.5074 3641.2570 17.0403 > 1.06460 GHz 0.57793 GHz 0.47663 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$