NIST 07011509443D 1 1.00000 -349.13244 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 19 0 0 0 0 0 0 0 0999 V2000 0.9048 1.7512 2.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8841 1.1106 1.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1177 1.7591 1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4282 1.1034 1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 1.8012 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9666 1.1908 1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.0314 3.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9824 1.8594 1.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9378 2.8263 2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0307 1.2290 2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8093 0.0310 1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 2.8285 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 1.7067 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4295 0.0522 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5749 1.7527 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6447 2.8690 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0626 0.1154 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5020 1.9398 3.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9311 2.9317 2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9062 1.3641 2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 2 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 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 > 2883-45-6 > B3LYP/6-31G* > 1.5140 debye > -349.132441997 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 56.3165 0.1165 62.6557 2.2531 73.9220 0.2398 101.5011 3.8015 151.3713 0.1742 224.3215 66.5652 264.9898 70.8139 322.7742 0.2311 401.1491 3.2168 419.6662 1.8259 479.7740 4.8564 504.3789 12.0101 612.9287 8.6405 672.4890 12.8102 885.0502 30.5694 896.2610 4.7107 921.2678 2.4548 936.2917 49.0536 936.7202 14.3370 954.2431 5.3235 995.5609 17.3629 1027.5598 0.0339 1034.4730 7.3577 1059.0978 33.8218 1101.9229 0.8305 1119.2637 76.0089 1144.3511 6.3819 1234.5597 11.4418 1244.5062 6.1637 1286.2214 2.4941 1332.0367 0.9894 1340.8398 0.2342 1360.1444 2.5516 1368.3191 3.3867 1397.4452 4.1123 1439.1372 39.6594 1474.2277 0.2694 1478.0112 0.6814 1497.0710 0.4590 1507.7443 7.7576 1734.8485 12.7322 1735.3109 4.3952 3005.7485 3.7631 3013.6754 48.9676 3038.4553 5.0102 3042.8832 0.0091 3063.9471 73.6461 3142.9722 0.0795 3143.4221 49.5991 3156.0338 10.0750 3156.2588 1.8889 3234.8940 16.1275 3234.9917 28.2952 3722.6885 6.6411 > 6.30670 GHz 0.83512 GHz 0.79461 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$