NIST 08031215023D 1 1.00000 -415.68291 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 13 13 0 0 0 0 0 0 0 0999 V2000 1.9246 -0.5434 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 0.2163 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 -0.3559 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4056 -1.7055 -0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2420 -2.4591 -0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9883 -1.8807 -0.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 -2.5633 -0.5859 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 -3.8466 -0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3665 -4.9738 -1.1762 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9115 -0.1768 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9484 1.2665 0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2334 0.2339 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3571 -2.2103 -0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 2 0 5 8 1 0 8 9 3 0 2 3 4 0 3 4 4 0 4 5 4 0 5 6 4 0 6 1 4 0 2 1 4 0 1 10 1 0 2 11 1 0 3 12 1 0 4 13 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 > 2402-98-4 > B3LYP/6-31G* > 6.7134 debye > -415.682912041 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 122.8533 0.0396 161.1977 1.6061 228.0373 4.9825 402.5160 0.4895 405.7982 3.9159 474.2689 2.8200 512.6889 7.1468 573.9922 1.9633 589.8589 0.7353 613.3566 3.3131 733.1015 0.3405 755.9914 4.9841 772.9435 61.3241 868.6327 2.8671 882.8336 13.3526 955.4200 1.9571 980.8602 0.0379 1070.2132 4.3548 1128.1819 0.8653 1183.4893 5.5286 1229.9039 31.1092 1267.3892 11.9749 1311.1403 2.7432 1385.3249 64.7011 1484.7194 132.6458 1530.3650 17.4470 1588.3950 8.9523 1669.4842 18.8664 2355.8832 8.5083 3217.9056 1.6858 3227.4999 1.4591 3241.1862 1.9899 3274.3629 0.5930 > 3.19362 GHz 1.54473 GHz 1.04114 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$