NIST 07091505533D 1 1.00000 -1194.37568 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 56 59 0 0 1 0 0 0 0 0999 V2000 6.8138 4.6365 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2180 4.2098 -1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0870 2.6702 -1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2807 4.4737 -2.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8318 4.8317 -1.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0863 2.0292 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5423 2.1746 -1.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9602 5.8387 -2.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6729 4.4778 -3.7929 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2802 3.2887 -2.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 4.2228 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 2.6676 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0340 0.5085 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4243 6.9997 -3.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9162 6.0337 -1.6578 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 4.7295 0.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5044 2.0013 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 -0.1567 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0947 8.1911 -2.9077 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5681 2.2438 1.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5787 0.4837 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 2.5422 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 -0.2679 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0587 1.6952 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 0.2462 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8088 -0.4661 -0.8837 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4058 2.2264 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6537 2.4798 -2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4518 2.4432 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8446 4.2979 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8227 5.7273 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2096 4.2622 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8400 5.9119 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5459 4.6888 -2.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6331 1.1960 -2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9601 2.0734 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3352 3.5882 -3.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5866 2.9552 -3.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1802 3.6311 -1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7745 4.6074 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8623 0.3030 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9994 0.0562 -0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5361 6.7356 -4.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3420 7.0980 -3.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 4.6726 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1653 -0.0625 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8695 -1.2299 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7968 7.9319 -2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5886 2.2043 1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1423 3.2144 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9784 1.4885 2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 3.5742 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2367 2.5808 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6108 -1.3405 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9712 2.0815 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2279 1.7057 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 4 1 0 0 0 0 2 1 1 1 0 0 0 3 6 1 0 0 0 0 3 28 1 6 0 0 0 3 2 1 0 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 2 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 1 0 0 0 7 3 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 37 1 0 0 0 0 10 7 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 5 1 0 0 0 0 11 16 1 0 0 0 0 11 40 1 6 0 0 0 12 11 1 0 0 0 0 12 29 1 6 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 19 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 16 45 1 0 0 0 0 17 12 1 0 0 0 0 17 20 1 1 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 17 1 0 0 0 0 21 23 2 0 0 0 0 22 17 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 24 22 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 24 1 0 0 0 0 25 26 2 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. > 2015-07-09 > 50-23-7 > B3LYP/6-31G* > 2.7721 debye > -1194.37567550 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 26.9823 2.2685 40.0824 1.6558 47.3632 0.4604 55.1804 2.3929 83.6802 1.6488 111.8684 4.4690 123.3125 1.8594 135.0637 4.3338 156.4538 4.2493 167.0283 4.3147 172.8078 5.5467 196.7716 12.4785 200.7103 4.4405 212.2108 65.7688 220.5202 67.2809 227.2205 11.3399 235.1578 11.0721 244.7026 27.4488 255.5788 2.9848 264.1750 22.1360 275.9661 6.4574 288.9497 0.3839 313.7399 1.7153 338.8267 3.6698 355.7808 21.3684 357.7880 8.9727 364.5419 27.8420 380.1752 2.1050 390.0122 41.3530 395.5051 10.8582 398.1623 20.6013 419.6613 10.7149 429.4385 14.2562 437.9956 1.2358 466.1330 1.6419 478.3824 25.2440 509.4013 4.1166 525.3331 3.0911 538.9845 0.9098 547.4857 1.4353 557.5198 9.5292 588.0296 3.2587 604.8577 4.0828 642.0550 0.9475 655.5149 2.9795 671.3118 0.3525 706.3428 6.9422 750.4520 7.1521 768.7034 1.9490 780.5282 1.1646 788.5369 6.6864 811.7089 0.8236 818.7982 1.6894 839.4564 7.1847 861.3589 2.1092 881.7944 7.1207 899.4115 9.7196 907.0528 11.0766 910.6694 12.4078 922.4924 4.8143 933.6130 6.7076 949.7665 0.7481 960.1248 12.9505 972.0319 10.2784 983.5283 2.8423 990.1917 6.0371 1003.3649 7.2987 1023.8166 7.6198 1033.2499 9.1525 1036.8621 20.4084 1046.2741 18.9469 1059.7743 15.1679 1062.4671 17.7214 1075.3560 50.8565 1091.0221 16.6586 1105.3196 26.4929 1119.8782 93.7321 1124.6289 29.2404 1135.8871 14.7003 1140.5624 24.2586 1150.5419 3.0043 1152.9096 65.5450 1159.2881 15.7163 1179.2829 9.7746 1194.1333 6.7166 1207.1038 7.6141 1211.1514 11.4471 1220.4070 24.5070 1242.6094 2.3607 1243.8930 41.8777 1248.2421 13.0205 1256.2951 1.7472 1261.1449 37.4413 1265.6321 33.3470 1289.9273 0.8650 1300.3964 19.8390 1308.5546 51.0177 1311.9328 13.1671 1316.9631 39.5748 1331.3892 1.4681 1337.2295 10.9425 1347.1624 1.0586 1356.0939 15.9642 1371.5338 4.0551 1374.0909 9.5306 1376.7099 15.7625 1385.0055 2.2913 1387.5280 16.0876 1391.9202 22.5729 1401.1348 4.0300 1406.4134 4.3375 1417.1607 0.8302 1432.7620 10.3746 1440.2786 2.2185 1446.4663 2.2353 1460.7983 16.1290 1468.2680 89.3376 1493.2608 6.3540 1507.0758 5.5112 1507.5095 9.1409 1509.6771 19.5627 1514.9937 7.6883 1518.2060 1.5698 1520.7325 2.2251 1524.9622 8.6428 1528.9649 2.7974 1535.9250 6.4181 1547.2020 5.3537 1549.0213 3.3869 1683.9514 56.0438 1778.4683 328.3905 1786.0213 88.5095 2931.8823 28.8823 2983.1019 13.0447 3014.1672 8.4688 3020.0766 30.1755 3022.9263 33.9045 3024.4875 23.6644 3035.3994 8.5957 3038.7850 20.3671 3041.5859 32.5403 3050.4898 19.5501 3058.8131 20.9916 3061.3476 31.4408 3068.5184 20.5495 3079.4213 18.2707 3079.8865 35.9739 3082.9232 6.9322 3084.8730 51.6223 3090.4276 30.7177 3102.6649 16.3202 3108.2052 30.6857 3111.7180 29.9450 3113.4581 31.9416 3139.0878 10.4212 3144.5541 16.0553 3151.5935 16.4107 3179.8365 11.6716 3182.1270 11.3885 3623.6061 55.4576 3764.6856 10.8407 3794.0922 15.7585 > 0.49291 GHz 0.10488 GHz 0.09834 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$