NIST 07011500413D 1 1.00000 -390.91559 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 26 0 0 0 0 0 0 0 0999 V2000 3.5385 2.4164 2.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2054 3.7221 2.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 4.0035 4.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 2.2064 0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0615 4.2949 4.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 2.3147 0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5626 5.4849 3.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6573 1.2112 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0585 5.7579 3.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1619 1.6687 3.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 2.2845 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 3.1733 4.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 4.8863 4.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2422 1.2195 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3601 2.9501 0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6526 3.4005 4.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2283 4.4857 5.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 2.2898 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 3.2956 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9886 6.3809 3.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3413 5.2996 2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9384 0.2150 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8783 1.2461 2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4285 1.3111 1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6602 4.8916 3.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3845 6.6142 3.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2996 5.9764 4.6856 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 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 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 > 142-96-1 > B3LYP/6-31G* > 0.9747 debye > -390.915590651 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.9678 0.0008 39.1406 0.0424 58.7767 0.2428 75.7987 0.1462 123.3669 0.6020 181.3938 4.9216 224.2914 1.5416 236.0186 0.6839 248.8643 0.3684 257.3789 0.2977 314.3644 2.7131 355.1197 0.7938 419.5451 0.1458 508.3435 1.0444 551.8503 4.3304 745.3808 3.0732 755.2700 5.6920 819.9382 0.9101 834.3567 1.4306 843.0801 3.3708 878.4806 3.1886 950.6949 4.0593 973.5319 4.9313 982.1724 1.4920 1003.0908 3.5100 1019.5688 9.1895 1057.3251 5.4527 1089.0639 8.0423 1129.1204 77.8845 1148.1423 5.4223 1151.1281 25.7703 1171.8132 67.3212 1200.2451 30.7495 1260.0905 3.3629 1277.6702 4.5696 1288.2304 1.5551 1312.6739 9.6469 1339.9506 4.4035 1344.1853 2.0172 1354.6434 16.1790 1391.5127 8.6763 1409.4317 11.6760 1420.0823 2.1122 1425.8548 31.5279 1441.5019 1.1039 1442.9728 3.2050 1451.3535 3.5554 1504.2514 2.3372 1510.5932 4.2025 1519.0929 1.8115 1520.7313 1.3888 1524.2273 1.1751 1530.1051 4.7562 1530.9539 5.0637 1536.5046 5.5903 1539.9686 3.9619 1555.0839 7.8906 2980.4266 23.0194 2988.9242 71.8091 3009.4313 43.7596 3026.7274 17.7670 3031.9697 28.4983 3035.0458 41.3029 3040.0077 48.0982 3041.3159 32.0956 3045.9565 26.0427 3053.7482 12.3013 3075.6688 25.7033 3076.3802 28.3999 3083.5043 45.2128 3088.1884 11.1047 3106.1006 79.3620 3109.3597 56.1842 3110.4362 42.3352 3112.4005 60.6908 > 4.03020 GHz 0.55498 GHz 0.52654 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$