NIST 08011421123D 1 1.00000 -801.64304 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 33 0 0 0 0 0 0 0 0999 V2000 1.5744 -3.0878 1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0026 -4.3899 1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 -5.4287 1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2842 -5.1528 1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 -3.8502 1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2096 -2.7943 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 0.9960 1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3734 -0.3090 1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 -1.4062 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 -1.1464 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 0.1550 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0959 1.2215 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5985 2.5006 -0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2728 4.7027 -0.3902 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8122 3.4693 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3602 3.1994 -1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 4.1838 -1.8395 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6134 5.4320 -1.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5546 5.6830 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3073 -2.2920 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0641 -4.5942 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 -6.4439 1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0160 -5.9522 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7747 -3.6429 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 1.8339 1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 -0.4824 2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -1.9722 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 0.3551 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7183 2.1842 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1888 6.2389 -2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9276 6.6968 -0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 20 1 0 0 0 0 2 3 2 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 7 25 1 0 0 0 0 8 9 2 0 0 0 0 8 26 1 0 0 0 0 9 6 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 13 12 1 0 0 0 0 14 19 1 0 0 0 0 15 13 1 0 0 0 0 15 14 2 0 0 0 0 15 16 1 0 0 0 0 16 29 1 0 0 0 0 17 16 2 0 0 0 0 18 17 1 0 0 0 0 18 30 1 0 0 0 0 19 18 2 0 0 0 0 19 31 1 0 0 0 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. > 2014-08-01 > 116659-50-8 > B3LYP/6-31G* > 1.6201 debye > -801.643039533 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.3742 0.4650 34.3845 0.0957 40.5473 0.0090 72.2737 0.2126 92.9976 0.2023 114.4087 0.0815 190.2335 0.4764 213.5518 0.8704 241.6166 0.8063 313.7609 0.4879 383.0165 3.2482 408.9174 3.2093 418.3525 0.2578 423.5758 1.7610 429.2195 1.1406 434.9683 10.4405 514.0742 9.0381 529.9327 2.9368 554.3604 6.3698 606.2377 1.7236 622.6504 5.1997 632.9579 0.2850 646.1827 0.8700 662.4129 0.1742 715.0875 19.5645 727.9061 3.7251 744.5303 10.0380 768.5302 2.4950 781.0201 34.8353 821.0308 1.9503 841.0277 1.4284 857.1841 24.7775 861.5404 0.5859 869.8298 23.4321 916.4265 30.7380 930.8461 1.5018 934.9119 0.7380 963.6252 1.6522 966.6272 0.3952 971.0631 0.0164 974.5462 0.0892 996.8210 0.1169 1017.2303 1.8388 1022.9182 31.9904 1025.6612 14.8564 1043.8917 1.2773 1070.6975 1.0576 1093.5047 8.4400 1114.2024 3.7681 1138.0033 5.5113 1193.8718 0.0486 1200.8554 23.1805 1207.3087 17.3115 1218.6033 0.4032 1246.1920 32.8133 1271.8450 81.6434 1307.9808 385.8262 1313.2950 32.2151 1316.0369 218.3950 1334.3121 13.3324 1343.1165 6.5890 1348.5306 1.3640 1370.7817 0.8567 1445.6156 154.8036 1451.0533 83.1668 1496.7359 6.3506 1517.7128 184.7582 1538.1307 88.7247 1561.3334 66.8866 1601.5488 54.6460 1620.6391 37.4150 1624.9856 8.2700 1641.3575 3.4400 1661.5432 11.8572 1665.7834 3.1530 3180.6523 13.6066 3181.9520 5.5946 3187.7894 1.5887 3196.4399 31.6495 3199.5053 3.7734 3201.4473 3.7499 3202.4810 55.0650 3204.5999 30.9333 3211.6384 7.7964 3212.3043 22.2976 3216.0132 6.7859 3221.4424 4.8267 > 1.43985 GHz 0.14270 GHz 0.13528 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$