NIST 06251402583D 1 1.00000 -365.21751 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 18 0 0 0 0 0 0 0 0999 V2000 16.9610 19.8916 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2322 20.5492 -0.2226 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9281 20.9963 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6711 19.0358 -1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3562 19.7219 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5755 20.6552 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8278 19.9229 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8099 19.3246 0.3705 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9723 19.2447 0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9259 20.5711 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1646 21.5898 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9198 21.6652 -0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6871 18.5614 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4106 18.2386 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6760 19.6599 -2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2757 19.1657 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4806 18.9860 -0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6277 21.2192 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4480 21.3843 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 3 0 1 9 1 0 3 10 1 0 3 11 1 0 3 12 1 0 4 13 1 0 4 14 1 0 4 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 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. > 2014-06-25 > 110-47-4 > B3LYP/6-31G* > 3.9762 debye > -365.217513872 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 40.7736 2.8164 58.6497 0.3591 100.3072 5.1400 139.2069 10.6103 208.8082 0.4405 218.4272 3.1557 260.7709 0.9018 310.8963 1.4954 393.2125 0.4073 398.1057 1.9388 445.9949 2.3061 481.4949 3.4729 568.6114 0.5240 806.6982 0.7206 832.3160 4.7472 928.8333 10.0018 942.2543 0.4014 955.1431 0.2192 977.8262 11.2052 1063.4803 6.1914 1107.3616 1.3669 1130.3861 86.3591 1164.3175 74.9199 1179.3946 104.5964 1215.4920 21.6118 1242.2669 2.6969 1317.7659 1.8292 1322.7377 2.2357 1384.5658 30.6847 1389.3058 34.9860 1430.3330 14.6645 1446.0402 16.5650 1455.9786 6.4953 1501.8252 4.6412 1512.3549 1.6172 1515.3751 0.1950 1527.3444 4.1240 1539.3020 4.7351 1559.0350 4.1323 2372.1630 9.7854 2983.3883 34.1028 3002.3083 43.3012 3039.3835 29.4042 3053.9943 25.6328 3059.9362 12.7062 3071.2277 4.8964 3114.1285 6.4210 3121.9477 14.6232 3125.5426 21.8056 3131.4991 47.8181 3137.3837 26.0694 > 6.10772 GHz 0.76747 GHz 0.71243 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$