NIST 06101516063D 1 1.00000 -662.44629 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 42 43 0 0 0 0 0 0 0 0999 V2000 0.5210 2.2419 -1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 1.5025 -1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3494 0.4294 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 2.2116 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1281 0.8013 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5165 0.5431 1.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9898 0.8926 2.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3171 2.4210 1.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 3.3594 1.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3377 3.4847 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 0.3012 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3862 0.3537 3.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 -0.5684 3.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 0.8950 4.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 4.0051 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0207 4.4595 -0.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 1.6930 -2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3495 3.2565 -1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4809 2.2000 -0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2798 1.0605 -1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 -0.5505 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4732 2.2253 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7651 0.1314 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3705 -0.5238 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 1.0761 2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6093 0.3591 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9806 2.7088 2.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 2.5962 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4369 4.3745 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4063 3.0750 2.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0949 -0.4889 1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3552 0.0524 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4758 1.2344 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6429 -0.9605 4.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8746 -0.9668 2.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 0.6584 4.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0704 0.4770 5.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7405 1.9885 4.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 4.9139 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6038 4.2622 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6807 3.2792 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9335 5.3201 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 1 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 11 1 0 0 0 0 3 2 1 0 0 0 0 3 21 1 6 0 0 0 4 10 1 0 0 0 0 4 5 1 0 0 0 0 4 1 1 0 0 0 0 4 22 1 6 0 0 0 5 3 1 0 0 0 0 5 23 1 6 0 0 0 6 5 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 6 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 1 0 0 0 8 7 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 8 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 9 1 0 0 0 0 10 15 1 1 0 0 0 10 16 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 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. > 2015-06-10 > R501425 > B3LYP/6-31G* > 1.4342 debye > -662.446291350 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 33.5726 0.2589 65.4254 0.0193 92.2807 0.3254 98.8932 0.1415 124.0069 0.0553 188.5713 0.1098 207.9029 0.3263 219.8479 0.2946 244.1531 0.7299 250.2547 0.9377 263.6171 0.9723 282.8281 0.6166 297.6428 2.6597 306.3889 2.2223 318.9747 6.6641 339.5424 32.2755 345.8078 63.1990 370.9592 1.0504 388.0378 2.8493 423.3982 4.7051 448.0683 3.7300 464.7336 1.4150 490.7160 1.4009 519.6116 2.7171 550.1660 2.4378 567.4865 1.8490 598.7297 1.7102 623.2751 2.9627 655.6158 0.9221 734.1331 0.3154 748.7759 0.8257 761.5578 0.3189 784.4868 3.9729 838.5542 6.4871 857.9876 3.4076 879.6331 5.6887 889.8920 0.9820 919.3059 6.8772 921.9066 41.1772 945.8274 15.6810 950.1690 1.0861 967.2972 1.9080 972.1396 5.1927 991.4933 7.1908 1015.2730 0.3067 1021.4926 2.1767 1043.3038 2.5206 1047.2350 6.2162 1066.9339 0.5409 1081.1512 5.0473 1087.1243 2.1017 1096.2904 0.5350 1100.4977 17.4487 1117.9619 46.0415 1135.0698 12.9482 1151.1745 2.5801 1179.5626 9.7908 1191.3545 14.4239 1219.5461 6.4626 1228.4040 1.4469 1229.2330 6.1118 1257.4954 1.4854 1265.9263 7.9348 1295.9581 6.8365 1301.2199 0.4878 1322.7307 6.4907 1335.0829 0.6373 1346.3561 2.6115 1359.7085 1.9800 1361.3212 0.7517 1364.3204 13.5881 1374.4852 4.4460 1378.1768 7.3003 1388.5795 1.1953 1395.4033 3.8774 1410.6732 2.0250 1417.6678 3.9227 1420.8707 14.9855 1440.6008 4.5562 1441.2039 7.4565 1444.9346 9.1013 1478.5611 0.2788 1507.5535 2.2527 1515.8148 5.9991 1518.1958 3.8144 1525.8728 11.0327 1527.0156 4.5365 1528.3942 2.2518 1531.2849 3.1482 1536.2693 2.0248 1538.4298 10.9577 1546.2662 4.4109 1549.3002 4.2304 1728.9686 16.9156 2999.6082 6.9666 3026.4307 21.1524 3032.7628 2.6479 3033.8754 42.0460 3038.6822 25.8080 3039.0600 32.3949 3040.9788 11.3431 3043.6697 31.8345 3045.0727 24.5090 3057.9228 45.9003 3058.8510 14.6435 3072.8908 41.1456 3074.8953 15.7673 3084.8276 21.5648 3092.0821 4.1421 3093.2545 61.6244 3099.3478 51.0741 3104.7499 82.7722 3110.4655 33.1920 3115.0160 2.3550 3118.1560 50.2300 3125.1538 30.8123 3148.2952 24.5724 3152.8981 13.9804 3227.8427 23.7205 3723.3737 4.5159 > 0.75607 GHz 0.39206 GHz 0.31736 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$