NIST 07231413523D 1 1.00000 -330.50793 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 23 0 0 0 0 0 0 0 0999 V2000 -3.3539 -1.9042 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0660 -0.6501 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 0.6563 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 -2.4513 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 1.0333 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1153 -1.4621 1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 0.0373 -0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 -0.6248 0.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0986 -2.7116 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0902 -1.7252 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5209 -0.8842 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9087 -0.4519 -0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7314 0.6500 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9753 1.4810 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4839 -3.0543 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5881 -3.1448 -0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7970 1.9973 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7627 1.2243 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 -2.0610 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -0.8847 1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 0.5828 -1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4353 -0.7407 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1767 0.0519 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 8 6 1 0 6 4 1 0 4 1 1 0 1 2 1 0 2 3 1 0 3 5 1 0 5 7 1 0 8 7 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 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. > 2014-07-23 > 1121-92-2 > B3LYP/6-31G* > 0.9176 debye > -330.507925376 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 45.5760 0.8747 222.8916 1.2979 225.2010 1.1497 236.4002 1.5192 322.4735 0.5168 339.8999 0.6919 369.7454 4.7324 464.9124 18.8664 497.7302 6.3673 634.2191 13.8276 704.3728 67.6896 738.9944 4.6854 752.4501 5.7343 796.3207 0.6854 824.9946 13.6312 858.9197 6.7812 861.8523 13.6234 960.7456 3.4319 985.4666 3.8422 997.7699 1.9876 1024.2597 0.3049 1090.0005 0.0620 1106.7696 4.5273 1137.7963 1.0294 1154.5182 6.6167 1182.5585 22.0125 1186.5465 2.6208 1238.1692 11.4861 1268.1020 0.5227 1298.3931 1.9746 1319.4798 3.1380 1325.0126 2.4018 1348.0874 1.3577 1384.4901 0.6413 1401.8448 0.7870 1408.4921 1.5028 1414.8255 5.5374 1418.4501 9.7315 1426.2813 25.0105 1442.6164 11.0461 1508.6227 1.0432 1509.0764 0.2571 1516.3630 1.3707 1521.8466 6.5734 1532.4850 5.8533 1535.4078 4.5155 1558.5182 7.9362 1575.2019 3.6340 2993.8290 59.2123 3008.3373 28.9841 3016.7997 17.1856 3023.2772 1.2224 3034.0117 47.1250 3037.5412 81.1129 3041.4338 80.2963 3043.8219 81.5604 3048.2811 34.3847 3051.5083 14.5915 3066.2344 23.7844 3093.4450 52.8695 3103.1462 60.2635 3126.2213 62.0607 3502.6229 1.8052 > 2.25818 GHz 2.20513 GHz 1.41015 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$