NIST 06231423003D 1 1.00000 -327.11289 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 17 0 0 0 0 0 0 0 0999 V2000 51.0225 1.7234 -1.8455 O 0 0 0 0 0 0 0 0 0 0 0 0 51.7274 1.7547 -0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 55.3753 2.0861 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 54.0995 1.4123 -0.1313 N 0 0 0 0 0 0 0 0 0 0 0 0 51.1999 1.4269 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 53.1920 2.2004 -0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 54.2940 0.0748 -0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 55.9982 1.4852 0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 55.2067 3.0595 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 55.9440 2.2508 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 50.1447 1.1545 0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 51.7782 0.6159 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 51.3190 2.2943 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 53.4637 2.2130 -2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 53.2239 3.2408 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 53.3295 -0.4328 -0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 54.9130 -0.5177 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 54.7842 0.0852 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 5 1 0 2 6 1 0 3 4 1 0 4 6 1 0 4 7 1 0 3 8 1 0 3 9 1 0 3 10 1 0 5 11 1 0 5 12 1 0 5 13 1 0 6 14 1 0 6 15 1 0 7 16 1 0 7 17 1 0 7 18 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. > 2014-06-23 > 15364-56-4 > B3LYP/6-31G* > 2.8056 debye > -327.112889069 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 52.0012 4.2263 83.0988 0.5886 109.3481 1.0617 171.5378 1.1401 255.5855 0.4568 260.1230 1.1300 346.2002 2.1511 381.8370 5.0521 389.3506 1.5672 451.9375 1.0936 524.9677 15.7969 557.1531 5.2559 788.9198 4.4407 861.3625 6.7902 901.0551 16.7964 1023.5950 4.9695 1070.8126 14.8944 1070.9066 31.6505 1079.3322 1.0369 1135.6649 5.9355 1185.5955 15.2085 1210.9192 8.5577 1246.8754 67.4530 1314.2190 6.9995 1314.9740 28.4509 1387.1931 3.9990 1410.7899 40.8968 1470.4576 0.7194 1487.9060 13.5483 1488.3390 4.7006 1498.6654 8.0547 1510.1584 6.2363 1510.7135 6.2928 1527.4858 12.0495 1529.6516 7.6348 1541.8035 4.3602 1818.8040 146.8070 2946.0575 48.4495 2953.9852 88.5813 2973.2697 78.9890 3047.2758 14.4875 3058.4261 5.2484 3078.0623 31.6508 3081.3258 32.2460 3121.0585 3.8252 3122.2967 20.4033 3124.8763 46.6589 3170.1660 12.9644 > 4.58106 GHz 1.53077 GHz 1.51221 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$