NIST 07011513103D 1 1.00000 -427.58003 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 26 0 0 0 0 0 0 0 0999 V2000 3.6469 2.4135 2.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 1.6654 3.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6751 1.8448 3.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 3.3463 1.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1034 2.1842 1.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5208 3.5295 1.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9166 2.7792 2.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 3.4425 1.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1166 2.8685 2.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0982 1.9045 3.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2093 1.1058 0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6073 0.9358 3.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 1.2558 4.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3321 3.9381 0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9405 4.2613 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1346 2.9229 3.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5457 4.3562 2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1738 3.6199 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8672 2.3403 1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6354 3.5696 3.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4093 0.8645 3.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7225 2.2979 4.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2547 0.9210 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7768 0.1586 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6692 1.4132 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 7 2 0 0 0 0 3 13 1 0 0 0 0 4 1 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 4 2 0 0 0 0 6 15 1 0 0 0 0 7 6 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 5 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 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. > 2015-07-01 > 7306-05-0 > B3LYP/6-31G* > 0.3319 debye > -427.580031734 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 48.9887 0.0062 108.6891 0.1534 161.0439 0.0142 175.6641 0.1967 277.2867 0.0005 294.3511 0.0266 304.0206 0.1155 319.6101 0.5347 415.8401 0.0007 431.3367 0.0067 456.9971 0.0420 556.1274 9.5067 634.6513 0.0017 664.4212 2.8221 714.0633 1.3246 718.5157 27.5174 780.2350 19.5725 813.9664 0.0343 860.8001 0.0036 870.4265 0.4488 888.7769 2.8524 923.9982 0.6369 930.2832 0.8125 932.9434 0.0134 953.1738 1.7322 965.9846 0.0333 991.9853 0.1247 1001.7932 0.4104 1017.7838 0.2407 1057.2114 4.9902 1057.8206 1.2673 1111.4183 3.8819 1128.6174 11.4249 1179.0061 0.2107 1191.9984 0.1147 1193.8950 0.4526 1214.2369 0.1245 1220.9363 1.3671 1260.0140 0.2064 1270.9720 0.4702 1290.0414 0.5793 1292.2498 0.7296 1335.5097 12.8238 1340.7681 1.0303 1367.1852 0.2541 1434.3065 1.9651 1492.6465 5.1522 1507.3777 1.7681 1512.9317 0.9375 1523.1926 2.8681 1528.6117 0.1717 1541.0024 0.1467 1547.1240 12.2454 1639.4437 1.5170 1663.8086 8.0057 3039.1088 28.2427 3060.7017 60.6142 3064.3961 3.8420 3078.5502 38.9328 3105.4611 20.7595 3106.7001 43.2925 3111.5097 5.7584 3114.6855 21.6986 3131.6667 68.6673 3173.9615 7.4598 3178.0435 0.3657 3188.2149 12.2172 3195.0766 45.9386 3206.9775 23.5330 > 2.44960 GHz 0.71838 GHz 0.66742 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$