NIST 08041415033D 1 1.00000 -710.81951 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 33 340 0 0 0 0 0 0 1 V2000 3.3528 2.1668 5.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8097 0.8950 5.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6463 3.2717 5.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7072 2.3855 4.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5886 0.7931 6.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4234 3.0582 6.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8897 1.8458 6.7863 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1477 -1.5297 1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -0.3869 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0674 -1.9076 2.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5058 3.1407 5.3518 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0533 1.6718 3.7478 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2962 -0.9718 2.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8133 0.2608 1.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0945 1.3020 2.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6969 2.5684 1.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3340 0.0004 5.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 3.2836 2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 -0.1854 6.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8455 3.9021 6.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 -1.1928 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9584 -2.3808 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5029 -0.8028 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 0.3156 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3638 -2.9613 2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5383 -1.7575 3.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0906 -1.4629 2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7233 -0.7068 3.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6576 0.7728 1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2112 0.8575 3.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9989 2.3399 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0527 4.2716 5.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5837 3.0493 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 1 2 0 0 0 2 5 1 0 0 0 2 17 1 0 0 0 3 6 2 0 0 0 3 32 1 0 0 0 4 11 2 0 0 0 4 12 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 5 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 14 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 12 15 1 0 0 0 13 10 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 13 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 18 1 0 0 0 16 31 1 0 0 0 16 33 1 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. > 2014-08-04 > U308361 > B3LYP/6-31G* > 3.5975 debye > -710.819513079 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.1377 0.1201 40.4101 0.1310 49.2745 0.0763 72.7475 0.6771 77.3893 0.2876 96.4400 2.5531 135.0490 0.1595 183.5939 2.5741 195.6842 5.2579 216.1962 0.2094 239.4002 1.8130 320.5887 0.6611 345.8082 1.8354 375.8529 1.1509 387.0852 0.2751 398.1205 1.3479 454.7808 3.7131 476.1119 5.7201 591.6640 1.4614 614.1351 17.7475 650.4192 6.9717 674.6005 23.6632 682.9993 6.1378 724.3388 13.8379 761.7401 3.5290 778.7661 12.1009 809.5109 0.8933 823.6570 0.4653 844.2497 3.4433 863.6426 18.1191 892.7315 0.4793 899.8161 2.2719 909.5764 0.6307 926.0207 6.1473 944.6426 11.1468 982.0203 9.5472 985.2870 1.5278 996.7133 0.6578 1011.7663 3.8726 1036.4051 9.9822 1052.6481 18.5855 1064.1556 0.4124 1078.8612 2.5371 1096.8409 25.3602 1115.6382 17.5168 1118.5746 65.4146 1135.3776 152.5544 1140.7519 6.5623 1202.8374 1.1486 1230.2449 2.3015 1250.9391 12.1763 1253.7066 2.8803 1262.3690 10.0148 1290.2938 280.2112 1300.2895 80.7000 1306.6401 62.0262 1320.8126 6.4753 1329.9862 0.1605 1350.1831 4.6006 1363.2961 3.0535 1367.7792 0.3678 1372.6421 1.5016 1387.9484 9.3949 1427.3724 1.0002 1440.1154 13.3400 1454.3228 24.8618 1516.7218 1.3526 1520.5095 0.7084 1525.1764 5.0775 1528.2796 6.3795 1533.3097 2.2062 1538.1956 2.7589 1552.3592 5.2935 1610.6873 16.8299 1649.4631 8.8848 1818.1867 304.8256 3051.2593 25.4480 3053.2500 15.0455 3057.2063 4.2915 3060.4010 13.4295 3065.5513 55.6104 3072.2768 15.0655 3089.1217 36.2618 3089.8342 23.1915 3104.0771 6.6712 3114.1987 80.3696 3127.0543 24.0647 3128.8968 44.2578 3142.4174 22.3194 3176.5764 25.2042 3180.8990 19.0630 3214.0669 7.7835 3224.5446 3.8918 > 0.84379 GHz 0.34316 GHz 0.29310 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$