NIST 06301516363D 1 1.00000 -342.39501 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 10 9 0 0 0 0 0 0 0 0999 V2000 1.1384 0.9979 1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5621 1.6028 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 3.0020 0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5020 0.9652 1.6749 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1139 -0.2447 1.7697 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1652 1.5924 0.8542 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0017 3.6772 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2782 3.0234 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 3.3455 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 -0.5390 1.7320 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 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 5 10 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 > 127-17-3 > B3LYP/6-31G* > 1.2632 debye > -342.395009699 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 46.6322 6.4068 121.0614 0.0323 247.5992 9.1732 377.7824 0.0259 388.0654 1.0634 515.8325 1.8087 592.1956 77.9601 639.8084 82.9071 733.2021 60.9741 743.1329 13.9781 980.3186 35.7008 1046.9417 2.4208 1156.6843 231.1505 1237.2893 34.8071 1399.5934 37.2954 1422.1114 6.9196 1485.8653 12.7542 1489.9063 9.8089 1830.1735 316.9606 1834.5678 31.3050 3064.6654 0.0639 3123.4799 2.8427 3177.9164 6.6974 3683.2185 56.3642 > 5.59306 GHz 3.46208 GHz 2.16684 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$