NIST 06301517093D 1 1.00000 -610.55506 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 20 0 0 0 0 0 0 0 0999 V2000 5.7362 5.8913 1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1254 5.0792 0.0513 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8756 3.7759 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5586 3.3376 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9227 2.8522 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2595 1.9957 0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2016 3.3130 0.5011 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6239 1.5178 0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8691 1.4936 0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3034 1.0898 0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9378 2.4576 0.6062 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 0.3453 1.0855 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1134 5.9244 1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7372 5.5310 1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8066 6.8941 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7675 4.0571 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8140 2.5751 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4376 0.8130 1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0638 0.0557 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0758 2.0093 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 3 2 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 4 1 0 0 0 0 6 9 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 6 2 0 0 0 0 10 19 1 0 0 0 0 11 20 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. > 2015-06-30 > 121-34-6 > B3LYP/6-31G* > 2.6505 debye > -610.555059623 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 62.6197 1.3069 64.9777 3.5916 115.5365 0.1132 146.8615 1.8657 158.4947 1.6189 195.2444 4.6054 267.9094 1.3298 310.8261 2.2860 348.1933 3.3681 365.8640 12.2127 383.1641 106.9779 409.5266 4.1357 488.0897 6.0942 521.2185 10.0345 558.6844 26.3472 601.4306 14.6217 626.5094 64.2774 639.7569 47.5754 722.6305 7.9743 738.6432 6.7518 770.0665 72.0433 788.9292 12.7533 825.7939 8.6426 924.8965 9.0663 932.8619 16.9298 957.7868 0.6049 1056.6784 77.1770 1111.7519 61.7719 1134.9217 237.1472 1184.2365 5.2857 1197.4646 22.6277 1204.3339 183.2382 1221.7028 59.7074 1277.5342 141.0549 1308.6611 6.1961 1333.9334 227.3111 1392.3884 22.0437 1397.8556 278.8870 1458.9944 26.5163 1503.1831 0.0598 1516.4877 4.7193 1539.5387 7.1945 1563.4823 75.1757 1644.5697 32.8357 1660.1188 73.1944 1815.9774 330.0422 3037.4240 64.1825 3115.7516 32.6606 3157.1232 25.7155 3169.9080 17.6311 3231.9741 1.1077 3241.7586 0.5938 3701.9267 75.4056 3746.0080 57.9991 > 1.85485 GHz 0.58316 GHz 0.45457 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$