NIST 06231415253D 1 1.00000 -755.77406 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 20 0 0 0 0 0 0 0 0999 V2000 6.3437 1.8216 -0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1893 2.9804 -1.0113 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8927 0.5518 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9702 2.0358 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1404 0.9783 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6533 -0.2877 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 1.1934 -0.2666 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0219 -0.5180 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5962 -1.8844 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2230 0.3673 -0.4785 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3463 2.9871 -0.6042 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6614 3.8835 -1.6612 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2722 2.3222 -0.5167 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9843 0.2275 0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 3.0114 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9656 -1.0857 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2941 -1.8641 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8012 -2.5887 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1286 -2.3035 -0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4298 -0.5663 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 11 2 0 2 12 2 0 3 10 1 0 5 7 1 0 7 13 2 0 7 14 2 0 8 9 1 0 1 3 1 0 3 8 2 0 8 6 1 0 6 5 2 0 5 4 1 0 1 4 2 0 4 15 1 0 6 16 1 0 9 17 1 0 9 18 1 0 9 19 1 0 10 20 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. > 2014-06-23 > 534-52-1 > B3LYP/6-31G* > 6.7203 debye > -755.774062845 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 41.6444 0.5594 58.0415 0.3912 95.3561 0.0428 127.8542 2.6344 163.7216 3.6557 175.7015 1.8741 220.0889 0.2762 234.7200 0.0646 331.3789 0.1503 337.2227 0.8792 354.0738 1.0850 358.8335 1.1932 401.1709 90.5327 412.7299 4.2006 465.4922 13.4575 509.3973 11.8527 552.8660 0.0752 562.4380 0.0985 640.3653 4.6928 699.7270 14.1366 729.5651 43.9172 751.3953 25.0854 781.4287 5.2965 805.7850 27.1859 827.7096 3.2436 937.7415 49.3620 940.6775 3.8648 955.0422 15.3434 966.8322 7.8959 1029.7014 7.9458 1074.4628 2.0964 1117.7781 59.0239 1190.0195 88.6844 1252.5908 1.5097 1293.3640 86.2916 1326.8855 73.8245 1386.4598 321.1149 1394.2125 325.0286 1415.7876 85.0314 1442.1961 7.3571 1479.2517 14.8252 1506.4763 37.7810 1519.8028 9.9975 1537.4562 13.0194 1622.0302 67.9775 1637.1667 111.3167 1663.3165 173.4011 1683.8996 161.3553 3027.6362 17.2700 3075.7684 13.8015 3146.9055 4.5560 3244.5694 2.1954 3276.3245 19.9727 3741.3706 86.8340 > 0.96766 GHz 0.55019 GHz 0.35478 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$