NIST 06171412523D 1 1.00000 -389.69227 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 24 0 0 0 0 0 0 0 0999 V2000 34.9888 29.8030 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3619 29.1881 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3653 30.0879 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8332 29.3395 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 38.8154 29.6017 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5514 30.1212 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6733 28.0425 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0540 28.2859 -0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 39.5998 30.6544 -0.7571 O 0 0 0 0 0 0 0 0 0 0 0 0 34.9558 30.7622 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 36.7307 29.0311 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3272 28.1979 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0662 30.1898 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 37.3421 31.0980 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 39.0934 29.4653 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 32.7106 31.0518 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 32.1105 30.3761 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 31.7950 29.5312 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 34.6111 27.4985 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 32.9703 27.3753 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 33.2467 28.2261 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 40.1148 28.0047 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 38.4837 27.4602 -0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 38.7676 28.3882 -1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 40.5259 30.3660 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 2 0 2 3 1 0 3 5 1 0 4 6 1 0 4 7 1 0 5 8 1 0 5 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 6 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 7 20 1 0 7 21 1 0 8 22 1 0 8 23 1 0 8 24 1 0 9 25 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. > 2014-06-17 > 1569-60-4 > B3LYP/6-31G* > 1.5531 debye > -389.692266942 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 34.1606 0.4713 53.1386 0.7266 91.9695 0.9889 114.7574 0.1518 156.9476 0.0385 195.5630 0.2720 232.0492 0.5239 259.4990 0.9811 289.6839 3.6872 302.8038 79.7264 310.5198 35.3658 386.3997 0.2255 414.2003 6.2786 434.5369 6.6570 468.7827 2.1623 515.2184 5.7167 557.5013 9.7851 768.5616 1.8307 805.5525 0.3606 854.2984 3.3434 874.2785 10.6262 961.6880 1.9143 970.3602 24.8033 974.9991 4.6734 1028.1073 11.5507 1031.2972 2.3947 1042.1739 3.5491 1089.1690 6.6473 1113.9254 1.6082 1119.2098 2.3371 1136.4596 53.7633 1154.0845 30.8647 1213.2849 19.4098 1244.5803 10.7490 1283.9586 5.6168 1314.7444 19.7916 1329.6420 3.9078 1379.6918 2.2452 1400.9290 18.1678 1412.1547 3.7526 1438.2604 4.8730 1440.4252 12.0346 1445.5166 23.0054 1450.9944 0.6516 1502.4314 0.5629 1508.0919 0.3980 1517.3814 3.3567 1521.6252 12.0134 1525.9022 2.5543 1528.0855 3.0259 1530.7253 0.7074 1535.2235 6.0440 1755.9371 0.9235 2959.8664 56.6765 3004.2577 38.2856 3022.7019 29.2181 3031.1716 53.8202 3040.4986 27.2272 3047.6426 19.9284 3065.9468 11.9813 3071.0578 43.5965 3080.5456 6.8064 3097.9411 24.2890 3104.4801 50.8474 3120.3144 4.4713 3126.6986 32.9615 3129.4711 54.8377 3143.0650 35.2580 3737.5839 4.6206 > 3.63715 GHz 0.58049 GHz 0.53137 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$