NIST 07251215393D 1 1.00000 -645.50724 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 11 11 0 0 0 0 0 0 0 0999 V2000 -0.9443 -1.2750 -0.0772 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8596 -1.0284 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1075 0.3182 0.2195 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 1.2293 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 0.5040 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6802 -1.9149 0.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0733 0.5935 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0267 1.4518 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1339 2.1714 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4767 0.6329 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1193 0.8505 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 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. > 2012-07-25 > 2682-49-7 > B3LYP/6-31G* > 4.8413 debye > -645.507243607 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 153.1618 0.9850 221.7798 4.0586 397.7150 2.8253 472.6025 34.2542 508.9432 61.0064 624.2752 48.2177 669.6516 48.1300 691.7932 11.0225 712.1469 5.9083 900.1042 6.8518 950.2125 10.2458 1048.3208 7.5052 1082.8975 52.8117 1188.7881 20.3842 1215.0637 72.3821 1236.6176 15.7336 1329.9889 32.8251 1380.7367 21.2811 1456.1420 22.2511 1514.2201 7.0418 1546.5863 4.4550 1840.8771 483.0238 3020.4681 54.1337 3090.5645 6.7368 3103.5042 37.9410 3157.1757 8.3891 3598.5307 29.7637 > 4.59438 GHz 3.20842 GHz 1.96624 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$