NIST 06211413113D 1 1.00000 -686.77936 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 15 0 0 0 0 0 0 0 0999 V2000 0.6898 29.2812 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6209 28.4110 -0.7825 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 27.8655 -0.0527 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7035 29.2594 0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2991 27.4216 1.3917 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6817 29.8827 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1693 26.9323 2.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0253 29.6772 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1103 28.7202 0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2133 30.1037 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3375 30.4707 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 29.1442 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2075 30.5518 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5383 26.4864 3.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8535 26.1633 2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7575 27.7475 2.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 4 6 1 0 5 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 6 11 1 0 6 12 1 0 6 13 1 0 7 14 1 0 7 15 1 0 7 16 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. > 2014-06-21 > 121-45-9 > B3LYP/6-31G* > 1.6194 debye > -686.779360973 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 61.4594 1.9056 86.2426 4.9395 103.8009 3.9367 108.0335 0.2236 128.3441 0.9873 133.3043 2.3805 184.7982 7.3211 242.1141 0.5320 272.6620 5.1681 358.3733 12.2828 402.6773 4.4915 499.3041 6.5881 718.1822 170.2078 755.2262 140.7563 764.9570 73.2800 1053.3502 319.6387 1070.6686 295.2530 1098.9474 88.0113 1179.6120 0.6583 1186.9994 0.5682 1187.4980 0.2851 1201.7324 2.2877 1210.1082 22.6862 1212.5541 14.3382 1488.0819 1.2886 1499.9545 4.6326 1502.7080 3.4135 1521.8602 2.9196 1522.5965 2.0937 1523.9095 11.4457 1533.1744 3.6531 1536.2931 7.2997 1536.8809 4.5186 3027.1982 72.2348 3028.6510 52.5103 3065.5711 40.1678 3090.2672 40.3893 3099.1107 35.6032 3133.6715 30.9462 3143.7816 21.5633 3144.1708 30.4600 3156.1152 25.9192 > 2.31848 GHz 2.12026 GHz 1.33629 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$