NIST 06181416133D 1 1.00000 -593.99122 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 26 0 0 0 0 0 0 0 0999 V2000 6.4561 1.6795 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9170 0.5695 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0856 1.8614 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9849 -0.3289 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6203 -0.1023 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1003 0.9971 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 1.1858 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7830 3.0468 -1.7464 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2980 4.1107 -1.4089 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0866 2.8967 -2.7502 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1485 2.6646 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 0.3779 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0663 0.6642 -1.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1434 2.4124 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9824 0.4160 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3126 -1.2055 1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9333 -0.8102 0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4518 3.3117 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0562 2.7239 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5564 3.0685 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 0.6378 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7619 0.6041 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 -0.7042 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5232 1.2101 -2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 -0.4006 -1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9773 0.7778 -1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 3 8 1 0 6 7 1 0 7 11 1 0 7 12 1 0 7 13 1 0 8 9 2 0 8 10 2 0 1 2 1 0 2 4 2 0 4 5 1 0 5 6 2 0 6 3 1 0 1 3 2 0 1 14 1 0 2 15 1 0 4 16 1 0 5 17 1 0 11 18 1 0 11 19 1 0 11 20 1 0 12 21 1 0 12 22 1 0 12 23 1 0 13 24 1 0 13 25 1 0 13 26 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. > 2014-06-18 > 1886-57-3 > B3LYP/6-31G* > 3.8759 debye > -593.991218078 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 52.7477 0.4513 71.0598 0.3600 94.8742 0.8837 161.7231 0.5476 187.5993 2.9157 217.0503 1.1085 245.5191 0.1294 267.8684 0.1869 289.6634 0.3087 316.9717 0.5510 328.9598 0.2704 370.1351 0.4721 386.3939 1.5952 394.3128 0.0460 426.2398 0.7093 480.4644 0.8178 554.3284 0.6786 557.7419 6.8814 589.5310 1.0697 667.1281 4.1734 724.9289 13.6645 739.0159 6.5769 768.3058 28.3264 797.2538 9.8824 842.7210 8.7183 868.5485 21.5770 887.1024 0.5199 939.2228 1.5600 945.2596 1.2493 960.4701 1.2304 974.8339 0.0385 992.7399 0.2660 1053.5960 0.5533 1065.3711 0.2853 1082.5855 11.1269 1091.0958 0.4549 1155.9855 3.4945 1171.7334 1.6488 1203.1791 0.6127 1235.5122 2.6132 1239.5735 2.9953 1279.7405 23.4942 1313.8331 0.6644 1342.2202 12.0335 1414.6791 154.7692 1425.1323 29.2144 1428.8802 0.6275 1460.0150 9.2407 1480.3263 4.6490 1509.5437 0.0271 1517.6022 12.7368 1522.3227 1.2395 1527.2721 4.3319 1541.8166 3.9075 1549.2783 9.6860 1564.4149 10.3902 1621.5245 58.3794 1636.7169 145.7036 1661.4045 39.4144 3048.5332 21.3331 3052.1457 27.3963 3061.3523 25.7284 3107.6221 16.0764 3114.2977 8.1263 3120.4191 37.4445 3125.3480 57.9706 3176.4248 2.5829 3178.6131 8.9600 3196.3873 4.9057 3214.2783 13.7561 3233.9203 2.8630 3247.3945 7.2427 > 0.97044 GHz 0.85220 GHz 0.53164 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$