NIST 07041504303D 1 1.00000 -588.48831 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 43 44 0 0 1 0 0 0 0 0999 V2000 4.6452 2.6876 4.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8697 3.0402 3.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1943 2.7881 4.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3272 3.1126 3.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2187 2.0532 1.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8961 1.4098 4.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8185 3.6433 5.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9102 4.1425 4.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6162 3.4027 1.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5034 2.3685 0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8962 0.6943 5.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8032 2.9374 6.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4034 4.2135 4.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9872 2.4172 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5067 1.5743 6.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3498 1.6770 4.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3212 3.3547 5.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1990 4.0445 2.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4164 3.3018 3.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9956 2.1178 3.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3026 2.0426 1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9452 1.0362 2.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4279 0.7701 3.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9390 1.5571 3.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8621 3.8695 5.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2994 4.6092 5.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4152 3.9111 5.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2711 5.1374 3.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5300 3.3935 2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8763 4.4242 1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 3.3405 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 1.6227 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8666 0.4298 5.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4449 -0.2531 5.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2820 3.5737 7.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7647 2.7923 7.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2034 4.8788 5.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1673 4.5938 3.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 3.2244 4.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6246 1.4130 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 2.6947 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4546 1.0631 7.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5748 1.7316 6.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 5 1 0 0 0 0 2 18 1 6 0 0 0 3 7 1 0 0 0 0 3 19 1 0 0 0 0 4 2 1 0 0 0 0 4 8 1 0 0 0 0 4 20 1 1 0 0 0 5 10 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 3 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 4 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 7 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 9 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 11 1 0 0 0 0 15 42 1 0 0 0 0 15 43 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. > 2015-07-04 > 54934-92-8 > B3LYP/6-31G* > 0.0237 debye > -588.488314222 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.0366 0.0008 41.7297 0.0008 61.2654 0.0077 82.1946 0.0253 95.3851 0.0073 154.9024 0.0110 174.2224 0.0087 195.8364 0.0102 209.7958 0.0109 237.6805 0.0110 263.2812 0.0510 305.0582 0.0241 330.6035 0.0820 347.2453 0.0802 382.2114 0.1409 384.5600 0.0400 419.6957 0.6477 443.0790 0.0742 454.4727 0.0373 461.9511 0.0383 491.1094 0.0660 507.0393 0.0910 550.3065 0.1390 647.6070 2.1973 758.7277 1.5910 791.3907 0.2010 797.2977 0.3960 807.7993 0.0461 821.5834 0.0307 842.1775 1.2340 857.6540 0.3042 864.9749 0.2000 878.6811 4.0404 891.0058 2.8408 903.5090 0.9442 937.8476 1.7215 952.4967 2.0428 964.4423 2.1588 971.6075 2.1243 987.1225 1.1549 1030.3744 0.4389 1037.1707 0.4518 1039.9250 0.6017 1048.4086 0.8952 1050.2990 0.8054 1072.5408 0.1149 1075.2670 0.5526 1094.9739 0.2542 1097.9386 0.7274 1109.6704 1.2935 1111.8095 1.0153 1142.6945 0.7558 1152.0113 0.5816 1162.4569 0.1170 1189.0516 0.5499 1194.7264 0.9402 1238.9046 2.0296 1242.6193 2.8393 1277.6928 4.9032 1282.5546 4.1373 1299.1020 0.9746 1305.6998 1.0844 1309.7697 3.9369 1321.7851 1.8997 1324.3703 0.7793 1340.1507 0.8719 1356.9955 1.5162 1357.5468 0.5827 1368.7438 0.1540 1374.2785 0.6377 1384.9788 0.2583 1393.7159 1.1082 1395.8593 2.2065 1397.0348 1.0024 1398.7972 0.4095 1403.8463 6.1697 1406.8688 1.6418 1409.6098 1.7135 1412.1101 0.2371 1414.4469 2.4783 1428.0306 5.1320 1442.0128 1.8334 1510.1982 0.7965 1512.0729 1.0757 1513.8280 0.9504 1515.6859 0.2680 1516.6720 3.7284 1518.5138 5.0001 1520.1392 9.5155 1520.5595 3.5086 1530.1616 0.3203 1531.3963 3.4935 1535.0874 0.3513 1538.1667 1.3528 1540.9674 4.6976 2970.9701 0.4887 2980.8809 15.1573 3010.4545 6.3057 3010.4896 26.4786 3012.1513 14.9491 3016.9293 20.0378 3017.6993 21.2102 3019.8990 20.5686 3023.4948 6.1481 3025.3816 76.0081 3025.6782 12.9494 3028.2089 8.5554 3031.1550 54.1788 3036.9589 57.1169 3044.4012 29.0424 3059.5825 42.8780 3065.2615 85.9071 3066.7380 64.7757 3067.6227 48.0996 3069.6490 62.8888 3072.5422 22.6934 3075.7354 84.9017 3077.2028 107.7315 3081.0702 17.5692 3083.5079 62.6062 3098.6198 32.1772 3105.4564 39.8304 3122.4542 57.3490 > 0.92622 GHz 0.30629 GHz 0.25238 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$