NIST 08021406453D 1 1.00000 -804.69651 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 31 0 0 0 0 0 0 0 0999 V2000 4.1312 6.1763 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4182 5.2045 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5947 4.9109 -1.6979 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8148 4.5373 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9803 5.5480 -0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7872 6.7464 -0.9776 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3776 4.9634 -0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9639 3.5586 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3922 2.1961 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5351 3.9376 1.3043 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6598 1.2774 1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1590 -0.0090 1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 -0.4164 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0681 0.4878 -0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 1.7797 -0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9150 -1.6966 0.1348 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0939 -2.1786 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0515 6.3021 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 5.8454 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5935 7.1362 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8510 3.9790 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6502 4.5983 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4315 4.1132 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0811 5.7405 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2724 1.6056 2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3655 -0.7260 1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4409 0.1998 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3258 2.4721 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 -3.2153 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 -1.6072 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -2.1440 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 4 8 1 0 8 9 1 0 8 10 2 0 13 16 1 0 16 17 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 9 15 2 0 1 18 1 0 1 19 1 0 1 20 1 0 4 21 1 0 7 22 1 0 7 23 1 0 7 24 1 0 11 25 1 0 12 26 1 0 14 27 1 0 15 28 1 0 17 29 1 0 17 30 1 0 17 31 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. > 2014-08-02 > 137833-36-4 > B3LYP/6-31G* > 4.8626 debye > -804.696513771 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 22.9186 0.4918 39.3362 2.9557 54.8207 1.0061 70.3265 4.9920 82.8548 2.6571 99.3301 0.0376 105.0126 0.9251 129.1827 0.5889 136.2776 6.2235 154.4702 0.6759 177.8926 7.3833 215.5336 4.5209 232.5311 0.4732 265.7189 5.4570 283.3420 8.0683 307.4105 1.1312 326.2097 0.5960 372.5751 0.3418 427.2644 0.5830 457.0698 1.9016 474.7476 4.9368 494.9548 0.9968 515.7133 3.5248 528.5330 4.7564 540.9605 27.5993 614.2778 48.9620 631.0206 9.1502 649.8509 5.5943 689.7192 4.8592 743.5085 1.5088 789.8165 2.1003 816.6894 7.8268 832.1571 6.1125 843.6911 3.5570 863.4059 36.4092 880.0236 8.3942 967.6651 4.6407 976.2938 7.7630 988.6405 86.9555 996.4977 18.8949 1029.2778 5.0061 1039.7388 9.4421 1058.5038 4.5481 1070.5594 55.9012 1080.5579 8.2379 1148.1671 22.6434 1182.6536 1.3178 1185.1970 78.5385 1208.9042 276.0609 1215.2759 204.8318 1217.4172 27.4936 1230.3715 24.1901 1295.9547 192.7187 1312.4264 200.6640 1336.0207 124.1256 1354.4358 47.4678 1374.0814 35.0279 1407.8527 44.2100 1412.4982 61.5065 1472.7870 46.2064 1495.3126 14.0379 1497.7366 5.8126 1499.3257 14.3913 1501.0227 10.9170 1504.3404 24.2507 1521.9460 6.6749 1531.4720 34.6225 1562.0129 29.0921 1617.8544 86.6327 1663.0723 310.5198 1737.0297 191.0010 1803.5714 114.3294 1814.2533 181.2089 3036.7070 52.5089 3060.8061 2.6174 3070.6703 2.3360 3083.0161 3.6566 3100.8448 34.6473 3128.9689 5.0566 3139.4072 2.1786 3167.3826 23.3722 3168.5242 10.1627 3170.0590 8.4927 3213.9150 2.9930 3216.0001 0.9587 3230.0237 4.4595 3234.3040 8.8472 > 0.98206 GHz 0.23302 GHz 0.21282 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$