NIST 06241402113D 1 1.00000 -532.50423 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 21 0 0 0 0 0 0 0 0999 V2000 -2.9704 -0.9850 0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4856 0.1326 0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2478 1.1700 -0.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3616 -1.1364 1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1851 0.0085 0.8490 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5521 1.1016 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3550 2.2019 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7017 2.2060 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3043 1.0968 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5741 0.0149 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8725 -2.0994 1.8404 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2998 -1.1252 1.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3295 -1.8035 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 0.2272 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8223 3.0130 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3117 3.0453 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3749 1.0852 0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3626 -0.8674 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1795 -2.0670 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9407 -1.3020 2.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 4 11 2 0 10 12 1 0 4 1 1 0 1 2 2 0 2 3 1 0 3 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 4 5 1 0 6 5 1 0 1 13 1 0 2 14 1 0 7 15 1 0 8 16 1 0 9 17 1 0 12 18 1 0 12 19 1 0 12 20 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. > 2014-06-24 > R64407 > B3LYP/6-31G* > 3.0353 debye > -532.504226538 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.2235 2.9852 134.1644 2.4576 209.4881 4.2816 246.1404 0.1806 278.3179 0.0385 329.3793 2.1662 384.4271 0.4773 451.8763 2.7048 471.6153 0.8214 474.7882 0.8382 498.0984 3.9481 558.1557 7.5822 573.0816 0.0328 623.0091 0.3786 646.8020 5.4712 697.8774 1.5752 775.3432 9.3194 779.0596 0.0066 811.4205 34.7708 834.5094 16.1611 838.5505 45.0261 895.0862 0.9385 984.6356 2.0227 1001.5322 0.5574 1004.9876 0.1104 1050.5699 34.2782 1068.7767 2.5618 1076.8438 4.3001 1104.9938 8.8843 1133.5811 4.5360 1172.6925 9.7782 1200.8979 2.0556 1260.2975 0.1729 1281.7397 24.1023 1300.0579 18.3983 1402.1948 14.3617 1443.7473 27.1891 1450.0747 2.3471 1485.9861 0.0176 1501.3860 5.7818 1508.4440 34.5891 1541.9606 432.3692 1599.5538 10.5678 1639.8085 70.0072 1693.8730 63.0226 1794.9632 452.2917 3077.8672 22.8951 3152.9561 13.7890 3165.5881 2.6323 3177.5811 37.0812 3207.0491 9.5788 3228.6799 8.2990 3242.0683 2.8750 3247.1829 1.3314 > 1.41037 GHz 1.12733 GHz 0.62893 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$