NIST 07061521243D 1 1.00000 -532.70112 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 20 0 0 0 0 0 0 0 0999 V2000 0.7898 21.4676 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7764 20.8631 -0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8249 20.0901 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7809 19.5134 -0.6152 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8357 19.9486 1.4077 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9275 18.8648 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8729 19.7801 0.6112 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6575 20.5773 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4770 21.5875 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6872 20.4380 -1.4087 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2825 22.4206 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0159 22.0331 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 21.3989 1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8396 20.9144 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9145 19.8673 -1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5646 18.1870 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4497 18.3038 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6527 20.0883 1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3999 21.6202 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8887 23.1614 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3475 22.3669 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 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. > 2015-07-06 > 110-26-9 > B3LYP/6-31G* > 1.1164 debye > -532.701121314 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.1456 0.1263 40.5062 16.7480 75.3257 11.0879 83.9626 0.6552 120.5217 0.2628 172.9922 1.5350 186.0650 1.1102 249.5915 4.5321 288.8064 10.1283 360.6670 20.1546 386.5093 2.3093 472.0954 20.6431 491.6579 37.2072 494.2038 80.7989 555.9867 68.6616 566.7264 57.6501 626.2954 57.9935 652.1254 3.3981 697.8104 0.0942 815.5675 19.2998 820.5638 36.6172 834.5272 4.2047 917.2238 10.4319 990.1797 11.2891 990.4654 12.1592 1022.2558 23.8781 1022.6944 33.8622 1057.9494 4.1889 1059.5133 4.7101 1084.5817 27.5667 1085.3049 3.2800 1141.4569 10.5549 1219.5448 355.2101 1235.3353 55.3933 1337.8736 6.0906 1349.5745 16.4068 1363.5388 25.3061 1434.1715 48.2331 1451.7931 16.8796 1453.6355 8.1561 1482.4653 0.1195 1535.3976 451.5286 1541.3789 134.3803 1705.5807 73.3006 1706.3007 19.9765 1767.3426 253.2709 1768.6006 0.6035 3132.4346 19.8580 3167.4885 7.5576 3167.8347 9.6989 3180.9689 9.4551 3181.4488 8.6444 3189.0073 2.7333 3265.7887 3.8623 3266.3142 3.8122 3608.5356 9.1930 3609.2482 47.5743 > 2.10607 GHz 0.52304 GHz 0.49649 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$