NIST 08031215053D 1 1.00000 -426.80814 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 24 0 0 0 0 0 0 0 0999 V2000 2.4392 -0.6233 -1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0137 0.2273 -0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5049 0.4921 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0402 1.0799 0.3841 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 1.4504 -0.5716 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0794 2.0462 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8384 1.4963 1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5682 2.1875 2.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 1.6516 3.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3728 -0.7970 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5461 -0.1043 -2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9459 -1.5923 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8949 -0.3034 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0174 -0.4567 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6158 1.1610 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9235 1.4191 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9495 3.1184 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9742 1.9301 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9578 0.4155 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0261 1.6165 0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4572 3.2690 2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4436 2.0684 3.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 2.1654 4.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5822 0.5793 3.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5754 1.7881 2.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 2 3 1 0 5 6 1 0 1 2 1 0 6 7 1 0 3 4 1 0 7 8 1 0 8 9 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 7 20 1 0 8 21 1 0 8 22 1 0 9 23 1 0 9 24 1 0 9 25 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 > 29387-86-8 > B3LYP/6-31G* > 1.4096 debye > -426.808137614 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 35.1086 0.6744 55.8473 1.3873 73.2280 0.2891 118.8835 0.1385 127.7264 5.0450 178.2132 3.0725 205.7034 3.3232 218.8756 39.8193 234.7355 73.6929 252.2738 3.2088 327.5771 1.8307 337.1849 0.6754 393.4324 1.0501 410.6103 1.6858 505.4220 22.7626 555.9190 3.4695 746.6690 3.2286 803.1489 1.4875 834.2011 12.8479 907.6188 4.5441 920.8523 3.5095 944.2772 4.5273 962.9910 0.2214 1015.7380 3.0282 1063.8545 36.5827 1065.1759 5.4976 1105.7040 62.7846 1126.1524 4.2703 1139.4194 212.4903 1140.5394 28.1557 1153.5002 5.3149 1220.6158 14.6540 1271.9029 31.7507 1277.3749 14.2697 1290.1149 3.3616 1304.6076 1.5951 1337.6542 2.2282 1341.3353 0.6964 1359.7458 7.6988 1397.2427 9.3252 1413.3015 31.0366 1433.7630 10.9830 1439.1086 3.8865 1443.7875 0.1521 1475.7154 0.9266 1515.9317 2.7895 1517.1147 1.2085 1522.6061 2.3493 1527.9393 2.8770 1529.8855 5.5305 1536.4493 0.7153 1538.6158 6.5094 1546.0568 1.7578 2986.5091 72.0409 3015.1690 5.8406 3022.0138 4.1568 3028.2587 25.3401 3038.7246 65.8467 3042.0815 40.4880 3047.5478 3.8566 3051.2691 66.7035 3056.1761 18.4409 3068.8500 23.5622 3102.2134 9.6242 3108.1825 90.9305 3110.7388 46.5747 3123.0001 36.8855 3139.2810 24.9522 3759.8482 14.5227 > 2.69752 GHz 0.66883 GHz 0.58724 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$