NIST 07251215393D 1 1.00000 -339.48291 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7331 1.1386 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3193 -0.1134 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6373 1.2516 -0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6384 -1.2683 0.0594 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 -1.1334 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3575 0.0803 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2077 2.3781 -0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2636 2.0810 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4051 -0.1794 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2851 -2.0475 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4311 0.2106 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 M CHG 2 3 1 7 -1 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2012-07-25 > 2423-65-6 > B3LYP/6-31G* > 1.3326 debye > -339.482909006 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 216.1609 12.5487 406.3512 0.0000 488.5192 12.2350 544.4820 0.1875 548.1683 12.7413 698.0217 0.0098 735.2263 0.0000 841.2985 2.3428 842.4993 48.5355 879.9272 22.8340 958.7383 0.0089 984.1877 0.0001 1022.3518 47.8849 1100.1072 0.0354 1103.3973 8.1538 1243.3266 19.0553 1243.6830 2.1510 1369.3712 0.7416 1409.7907 64.2778 1479.6918 33.2858 1519.8912 103.6241 1558.0151 19.7360 1662.0681 122.3964 3192.9629 24.7991 3195.7090 4.3370 3274.0153 0.0488 3274.6407 0.2937 > 6.25424 GHz 2.79835 GHz 1.93332 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$