NIST 06051417263D 1 1.00000 -492.17852 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 16 0 0 0 0 0 0 0 0999 V2000 4.2072 -0.4881 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1088 0.8416 -0.7386 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0936 -1.3130 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8933 -0.8195 1.5194 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 3.2773 -1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4986 3.6808 -0.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8185 0.5100 1.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9151 1.3437 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8877 2.8367 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2393 3.2849 1.7833 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3783 -0.9050 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1661 -2.3947 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3392 4.1864 -1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5269 2.8943 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 2.5185 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6801 0.9408 2.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 6 9 1 0 8 9 1 0 9 10 2 0 1 2 2 0 2 8 1 0 8 7 2 0 7 4 1 0 4 3 2 0 1 3 1 0 1 11 1 0 3 12 1 0 5 13 1 0 5 14 1 0 5 15 1 0 7 16 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. > 2014-06-05 > 6164-79-0 > B3LYP/6-31G* > 4.4652 debye > -492.178518552 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 44.1613 2.1693 118.5031 2.5531 138.0760 2.4241 179.3742 0.6075 203.2045 2.4878 286.3177 0.6872 374.2906 3.7500 404.3977 5.0507 439.4702 19.7736 546.6157 4.2274 629.9923 4.0470 655.0453 15.8208 726.5672 8.4747 786.7284 9.4953 795.0422 0.7941 882.4957 7.0522 975.1521 0.4665 993.5236 0.1594 1029.8417 96.4440 1041.8402 18.1589 1087.7715 30.3927 1155.3675 118.3900 1179.6467 2.9622 1207.1048 9.4793 1222.3684 21.9302 1255.2968 6.0376 1327.1226 7.9891 1332.9036 312.5858 1441.3200 23.4821 1508.6160 5.8684 1514.4869 12.5936 1518.4676 25.1321 1520.9180 11.1747 1591.8841 0.5000 1624.0165 6.6030 1810.1723 265.1649 3077.4460 30.8848 3157.6335 32.8141 3179.7822 17.3452 3182.1738 2.9576 3199.7117 35.3325 3223.8781 0.8515 > 2.65457 GHz 1.05511 GHz 0.79164 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$