NIST 07011512273D 1 1.00000 -537.51695 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 22 0 0 0 0 0 0 0 0999 V2000 7.9427 1.3726 1.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8561 2.4402 0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6315 3.1000 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9203 2.8862 0.0692 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8123 0.9733 2.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5729 1.6175 2.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5141 2.6914 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4268 1.1506 3.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1628 1.6235 2.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 1.6230 3.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 1.0102 3.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 0.0629 4.6005 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8903 0.8575 1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5834 3.9260 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7006 2.3516 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8873 0.1427 3.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5753 3.2142 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 0.3089 3.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8638 2.4611 2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 1.0936 4.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7660 2.6857 4.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 1.5689 2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 2 1 2 0 0 0 0 2 4 1 0 0 0 0 3 2 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 3 2 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 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 > 3160-35-8 > B3LYP/6-31G* > 3.4042 debye > -537.516950050 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 38.1802 4.6526 67.5355 1.0260 91.7156 2.1547 111.6007 0.0341 131.8614 0.0658 212.5770 0.6647 227.5744 0.5669 284.2525 1.0958 376.4098 11.2393 391.6610 114.0217 406.3471 13.8747 423.6205 0.2883 472.3649 22.0578 521.7757 8.1291 531.0421 22.9619 590.6156 0.0099 611.3756 8.5255 656.5092 0.2850 723.9960 0.0514 795.1670 4.5390 812.0266 23.0455 839.7272 32.1190 865.1783 6.9185 872.0373 0.5583 931.9493 18.1933 942.7222 0.0135 961.0131 0.4988 979.1413 82.9257 1030.0277 0.1178 1035.2670 28.2884 1059.2951 0.1327 1138.0808 14.2212 1201.0644 444.0523 1207.5923 2.8758 1211.9019 26.2893 1241.2898 23.8995 1321.4675 158.1772 1328.2014 20.7903 1354.8404 5.9025 1369.3973 107.6754 1392.8873 20.8127 1410.7854 52.2019 1488.2793 3.1067 1495.3930 11.5616 1504.3688 8.1186 1564.0829 143.2849 1634.3718 187.7513 1659.8353 463.7569 1680.0638 13.5511 1779.5239 107.3667 3044.3193 3.8697 3100.3422 13.3569 3165.6082 1.2644 3167.0367 15.5803 3172.1650 20.4505 3179.6092 13.2639 3197.1499 12.1573 3202.8229 6.0931 3221.2237 8.6093 3746.0508 74.7282 > 3.47141 GHz 0.35210 GHz 0.32031 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$