NIST 07031414183D 1 1.00000 -1757.52607 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 15 14 0 0 0 0 0 0 0 0999 V2000 52.9487 49.9091 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 51.4459 48.8260 0.0007 Mn 0 0 0 0 0 0 0 0 0 0 0 0 49.7617 48.0494 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3646 48.9867 1.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3474 48.9780 -1.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 52.3654 47.2479 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 50.3250 50.7067 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 53.8370 50.6362 -0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 48.6969 47.6209 0.0162 O 0 0 0 0 0 0 0 0 0 0 0 0 51.2772 49.1431 2.9786 O 0 0 0 0 0 0 0 0 0 0 0 0 51.2540 49.1228 -2.9793 O 0 0 0 0 0 0 0 0 0 0 0 0 52.9434 46.2514 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 50.9892 51.5557 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 49.5638 50.7010 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 49.8233 50.8663 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 8 3 0 2 3 1 0 2 4 1 0 2 5 1 0 2 6 1 0 2 7 1 0 3 9 3 0 4 10 3 0 5 11 3 0 6 12 3 0 7 13 1 0 7 14 1 0 7 15 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. > 2014-07-03 > 13601-24-6 > B3LYP/6-31G* > 0.0401 debye > -1757.52606530 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 35.6281 0.0144 56.3812 0.0032 81.9760 0.0051 82.1000 0.0037 99.9698 0.0059 102.6485 0.6114 102.7168 0.6235 111.0611 0.4049 147.0054 0.7817 147.4859 0.7937 348.1838 0.0049 413.1409 0.0537 420.0147 0.0718 420.3398 0.0346 422.1288 0.0379 428.4213 0.9124 463.8104 29.9998 464.0053 30.1917 497.7695 2.8763 506.5562 0.1252 546.5947 1.4778 547.1816 1.4360 550.8113 0.0478 667.7599 165.4235 667.9002 165.5017 680.8030 175.6018 832.9804 0.4822 835.2273 0.3761 1283.6179 17.4417 1508.3404 2.1010 1512.9764 1.8471 2090.4630 811.0598 2102.7325 1436.7094 2102.8760 1437.2845 2120.5012 0.6514 2187.3738 43.8882 3063.3859 37.9414 3148.1782 18.0820 3151.4764 17.9426 > 0.79468 GHz 0.79403 GHz 0.68813 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$