NIST 08051411243D 1 1.00000 -1228.73942 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 50 52 0 0 0 0 0 0 0 0999 V2000 0.6258 -2.4713 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4082 -3.6080 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 -2.4314 1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1815 -1.4052 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8851 -4.7071 1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2156 -3.5472 1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6113 -1.2436 0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 -4.6807 1.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 -1.1638 -0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5826 -0.8681 -1.2299 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9353 3.4718 -1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 1.9866 -1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3374 1.6358 0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1628 1.1140 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 -0.0710 1.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8178 -1.3254 0.9639 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6817 1.4709 -2.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6932 0.1057 -2.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 -0.2471 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9388 -0.7651 -1.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 3.4811 -0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9967 2.8803 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 0.8801 -1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 1.6380 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9159 3.5621 1.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2003 3.0409 2.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5620 1.8122 2.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6496 1.1344 1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4274 -3.6303 0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 -5.5823 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2389 -3.5006 2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8532 -5.5351 2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5387 4.0062 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9226 3.8931 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3469 3.6989 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9814 0.8263 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9162 2.3290 1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 2.1821 0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 2.1527 -3.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2850 -0.2769 -3.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9222 -1.8333 -2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2823 4.4063 -0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1532 3.7209 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5654 2.7946 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4083 1.5639 -2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3073 0.2674 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5407 0.2144 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4238 4.5179 1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 3.5848 3.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0004 1.3670 3.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 2 0 0 0 0 2 29 1 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 8 1 0 0 0 0 5 30 1 0 0 0 0 6 3 1 0 0 0 0 6 31 1 0 0 0 0 7 15 1 0 0 0 0 7 16 2 0 0 0 0 8 6 2 0 0 0 0 8 32 1 0 0 0 0 9 19 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 17 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 28 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 14 2 0 0 0 0 20 19 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 24 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. > 2014-08-05 > U357092 > B3LYP/6-31G* > 2.4569 debye > -1228.73941782 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 11.6583 0.0599 21.8510 0.3769 24.9332 0.3136 45.1080 0.8164 50.2470 1.0992 55.7924 0.5148 63.6805 0.9953 90.9369 0.5930 113.6037 0.4738 125.6877 0.1914 130.7782 0.5648 139.5645 0.7433 151.8631 2.0527 165.5159 0.3579 167.4559 0.7102 169.3536 0.6317 173.8492 1.4798 192.6216 0.6305 234.2160 0.7018 240.2534 2.0806 242.3256 1.9363 293.0281 3.0652 307.5045 4.0090 324.2844 0.1416 325.8814 2.4256 338.5946 2.4860 349.5829 0.9928 356.2329 1.3911 386.3742 6.3743 423.3686 2.3327 468.1400 0.7519 491.5367 0.8321 501.7012 0.4270 506.0565 1.3428 517.0390 0.0385 518.5671 0.0180 526.0191 1.8819 531.1023 1.6483 561.0000 2.0727 564.6745 3.8610 581.1459 5.9704 594.5824 10.2431 659.3203 4.4177 671.9642 1.0678 689.7559 4.8230 708.2486 1.2706 711.9584 7.8498 727.6754 5.4111 741.8008 40.3551 749.2099 17.1745 784.2450 22.2995 792.1540 11.1987 798.2776 19.1053 803.4930 13.5974 827.0922 0.4684 828.4792 0.3800 868.2086 16.9981 878.6010 5.2499 906.8294 1.0187 908.1531 1.9581 910.8737 3.9927 916.3902 8.5039 919.0921 1.8309 961.8154 0.7559 963.5341 0.3205 975.5190 2.1331 1003.5228 1.2375 1021.4686 5.6027 1024.8846 4.2754 1057.6468 6.6786 1060.7927 1.7369 1064.7535 43.0564 1067.9799 32.8796 1083.9980 7.0203 1085.7230 8.6036 1088.5931 24.1621 1092.8391 91.1460 1115.0836 32.5033 1122.4188 40.9311 1140.7445 268.3351 1154.9764 90.5688 1192.8936 21.4959 1194.3108 39.3878 1199.4061 0.3836 1212.1756 31.3686 1213.1297 60.3091 1257.6162 176.3709 1262.2135 240.6423 1274.4136 122.3000 1286.4972 413.6305 1287.0555 19.2851 1289.2372 85.7622 1311.6334 110.1227 1345.1037 3.3978 1346.7694 1.0789 1355.3316 25.3604 1439.9741 0.0623 1441.0701 0.9161 1450.4896 0.4997 1452.1044 6.0310 1485.5448 14.6190 1488.2713 9.8638 1489.8900 3.2352 1504.0753 1.2558 1507.1024 2.4021 1514.2545 4.5667 1515.3429 8.0208 1525.8716 22.0353 1527.0911 19.0819 1528.8550 25.4714 1530.0563 17.5594 1530.8770 18.7418 1534.4108 21.3969 1545.3485 12.6729 1630.0338 13.0367 1634.7984 12.2281 1636.5848 16.1289 1653.1948 12.0354 1665.0925 5.1721 1667.6699 6.6672 1814.9324 229.8865 1826.1206 195.6724 3040.8362 23.9374 3041.7028 24.5036 3052.3459 16.4407 3053.1332 17.4585 3089.6844 20.6683 3092.5537 19.0913 3102.0563 14.4788 3115.7520 18.8549 3126.8168 18.8721 3128.9329 20.8814 3163.7608 10.6980 3164.3019 1.0454 3182.1397 10.7510 3183.3423 9.4035 3195.8367 2.2826 3200.7087 25.0765 3201.1441 22.9150 3210.4414 18.2493 3217.2472 12.0553 3217.9105 10.7084 3227.6092 5.2684 3230.3611 7.5554 > 0.19331 GHz 0.15484 GHz 0.09805 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$