NIST 07021501473D 1 1.00000 -617.39452 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 30 0 0 0 0 0 0 0 0999 V2000 4.2791 3.6755 1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1071 2.3928 1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8465 2.0166 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2124 1.3984 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2051 4.5607 1.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9394 4.1937 1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 2.9078 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7706 5.1460 1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1067 2.8847 0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7469 1.7164 1.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5042 0.9728 1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9144 0.7276 2.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3847 1.8838 1.4637 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0902 0.2707 0.5523 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2519 3.9746 1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7253 1.0217 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3505 5.5550 2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8083 2.6051 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0915 5.0248 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1832 4.9682 2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1027 6.1890 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9726 3.4354 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3617 2.5200 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2722 3.5856 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5181 2.1211 2.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2743 0.1127 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6293 0.6009 0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6785 -0.0845 2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1654 0.2760 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8113 1.2369 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 3 16 1 0 0 0 0 4 13 1 0 0 0 0 4 14 2 0 0 0 0 5 1 1 0 0 0 0 5 17 1 0 0 0 0 6 5 2 0 0 0 0 6 8 1 0 0 0 0 7 6 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 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. > 2015-07-02 > 29240-30-0 > B3LYP/6-31G* > 2.2909 debye > -617.394523132 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.9777 0.2792 30.1873 0.0456 43.9661 0.5786 68.1194 0.6810 72.4309 0.7555 104.8170 0.0009 178.0619 1.0072 188.9653 0.5827 226.4260 0.1818 243.7184 1.2383 253.9368 1.7441 293.6879 4.1062 297.2657 5.9899 352.4081 3.0048 374.7398 1.9942 419.2814 0.1270 424.6025 3.2405 433.0667 3.0086 490.8275 3.0776 542.3469 1.0621 617.1642 3.4629 653.8830 1.0865 701.8294 8.2203 759.0205 29.1121 790.4572 2.9045 829.5528 0.0463 852.7370 10.6628 866.1719 2.0508 888.6466 4.3048 924.8023 4.8035 942.8400 2.3984 969.6503 3.6292 975.3040 0.3066 982.6075 5.6955 992.0159 0.5917 1012.8826 17.3111 1022.9515 14.0518 1041.1795 24.6223 1074.4762 15.8307 1141.6123 164.1435 1150.7273 47.2560 1163.5152 22.4967 1199.3894 0.8171 1212.2443 47.3802 1213.7625 38.1897 1240.0492 7.4457 1285.8732 14.5414 1302.6901 592.5305 1345.3997 7.5822 1348.7441 15.8309 1358.9578 11.9141 1392.0967 8.0953 1425.3752 5.9187 1430.8205 13.9128 1441.6181 0.0128 1451.1734 4.0024 1454.0632 13.5743 1516.9446 6.2980 1519.2224 0.5139 1520.2429 10.3857 1521.5056 1.0243 1533.3961 3.6872 1535.6679 4.4622 1542.8790 12.4206 1559.9340 1.0810 1627.4128 5.5428 1671.0115 48.9243 1794.2929 231.0684 3031.4904 8.1885 3041.1903 23.2549 3042.6420 27.2021 3045.6094 23.6439 3061.4067 30.0403 3100.2687 19.6607 3102.5300 0.6302 3104.7497 14.1103 3112.2440 75.5131 3117.8940 38.8044 3128.0051 15.1719 3132.4197 32.6437 3182.8822 19.3765 3184.0398 15.3397 3224.7997 3.8187 3230.6111 4.0632 > 1.81326 GHz 0.27959 GHz 0.24933 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$