NIST 07251215433D 1 1.00000 -347.97888 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 18 0 0 0 0 0 0 0 0999 V2000 -7.6611 -0.3938 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2778 -0.2967 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8197 1.1350 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6958 2.1478 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1923 1.9943 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6610 0.5489 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7643 0.1938 -0.4404 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3382 1.3454 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0625 -1.4106 0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5594 -0.0933 1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2999 -0.8078 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5419 -0.8464 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3298 3.1639 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5678 2.5466 0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7103 2.4351 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0945 2.3979 -0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7813 1.0076 0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9550 0.7629 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 2 0 3 8 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 1 1 0 1 2 1 0 3 2 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 5 14 1 0 5 15 1 0 8 16 1 0 8 17 1 0 8 18 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. > 2012-07-25 > R589485 > B3LYP/6-31G* > 3.0176 debye > -347.978875381 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 64.1262 3.7789 154.4374 0.9330 188.2754 1.5955 250.3487 2.5352 323.0784 0.2223 384.1441 2.9390 419.9667 0.7244 473.6744 9.4301 501.7260 3.5765 556.6707 0.0801 708.6068 0.5244 746.6285 1.8335 781.9334 1.1936 799.4403 11.5509 912.6911 6.4319 946.4669 1.4862 972.4801 3.5379 1024.5810 1.4595 1043.7048 2.3394 1077.0107 15.3391 1086.2942 5.1494 1159.1865 6.7757 1182.5027 0.3101 1220.5194 36.5547 1231.6366 1.0610 1270.8196 2.0927 1331.7271 3.2562 1353.6686 0.8195 1378.4350 19.8961 1411.2627 1.2772 1444.7528 0.8954 1476.7056 5.6286 1494.7186 6.3331 1509.2094 6.9397 1517.1570 0.8842 1522.7766 7.1824 1754.4453 0.4101 1823.3908 191.3232 3000.3629 18.9269 3017.0356 17.2254 3028.0981 23.7518 3031.4712 36.5449 3058.4826 28.1672 3069.3467 12.7347 3072.5304 28.0541 3124.2505 10.4345 3124.5601 29.9766 3156.9031 28.7883 > 4.34822 GHz 1.46857 GHz 1.16989 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$