NIST 07101517193D 1 1.00000 -1248.88198 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 48 50 0 0 0 0 0 0 0 0999 V2000 2.6839 -0.0159 -0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6185 0.7534 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6235 2.2488 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 0.5096 1.4092 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0822 1.0262 2.3327 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3545 1.1087 1.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4794 -0.0181 1.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7301 -0.0211 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1646 1.0997 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3419 2.2244 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0917 2.2281 0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9958 -0.1318 3.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7577 -1.3055 3.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7115 -2.2103 4.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9041 -1.9502 5.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1433 -0.7795 5.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 0.1278 4.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 2.6845 3.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3195 3.4928 3.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 4.7038 4.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9443 5.1197 4.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9732 4.3201 3.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6754 3.1106 3.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0509 0.2010 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6646 -1.0781 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0214 0.0740 -1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6591 0.3661 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 2.3894 -1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2797 2.8215 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6162 2.6768 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1508 -0.8967 2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3651 -0.9001 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1387 1.0969 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6731 3.1004 -0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 3.1119 0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3824 -1.4802 2.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 -3.1181 4.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8692 -2.6552 6.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 -0.5708 6.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 1.0400 4.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2821 3.1869 3.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8129 5.3232 4.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 6.0635 4.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0079 4.6387 3.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4698 2.4831 2.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0772 -0.8614 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7395 0.7310 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4104 0.3113 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 24 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 5 4 2 6 0 0 0 5 18 1 0 0 0 0 5 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 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. > 2015-07-10 > 13989-64-5 > B3LYP/6-31G* > 3.0498 debye > -1248.88198070 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 27.7647 0.0499 34.6435 0.0119 41.7693 0.0917 45.3470 0.0939 48.9794 0.0124 63.4443 0.0458 66.4632 0.3755 81.3349 0.2797 87.6463 0.5931 155.7494 4.8826 174.9627 2.2566 186.6258 1.5873 229.6892 0.5754 238.5662 1.2828 240.5460 0.3899 242.8800 0.2008 245.3397 0.3505 278.3414 2.2175 280.8086 1.1426 293.8065 0.1381 304.6206 0.3950 355.4193 1.2535 370.5986 1.3234 407.8687 0.1127 413.1176 0.3035 419.7188 0.0981 424.7455 6.1052 444.5796 8.3637 458.7947 6.4079 469.0608 7.3839 480.8815 16.9452 521.4626 10.3958 533.9558 105.1508 562.2736 90.4276 631.6992 0.0607 632.6926 0.3338 632.9504 0.3384 668.0094 7.5800 707.3501 5.0580 709.3548 6.4010 713.2409 71.2488 715.3633 21.8333 715.8904 23.6992 725.1327 60.9607 761.9077 7.1700 763.1151 12.3011 769.0914 6.5576 849.2021 9.0167 866.6902 0.1672 868.7314 0.0725 876.1842 0.0702 912.9770 0.2979 919.7298 0.0432 938.4443 0.7493 940.9161 0.3125 948.6455 0.4755 966.0576 0.0051 979.9180 0.2084 984.6272 0.0402 990.5127 0.0379 1002.5481 0.2280 1010.1500 0.5816 1011.2668 0.2354 1015.0792 2.3851 1015.7465 1.5900 1016.6500 1.4709 1052.9634 0.4597 1053.8385 0.0996 1054.6823 1.7392 1059.8349 1.0549 1061.8035 0.6557 1104.2633 15.0670 1109.3436 7.1792 1111.4464 8.5966 1113.3576 15.6478 1119.4105 42.2745 1123.9704 42.1793 1193.1199 0.1744 1194.4515 0.0626 1195.5310 0.1989 1207.1235 3.7560 1213.3979 8.1670 1217.5280 9.6599 1223.7915 3.6590 1248.7771 12.4041 1256.8007 35.0322 1305.0600 453.6519 1326.3182 9.7036 1334.4766 5.3084 1338.8945 23.7098 1362.1383 2.4365 1365.7390 2.3026 1370.5777 0.7083 1417.6244 5.1550 1418.2395 5.8083 1447.2745 3.9510 1478.4842 14.0536 1483.4061 12.1265 1484.4071 14.7229 1505.3916 0.5739 1512.9197 0.4532 1516.4732 0.5205 1528.4277 0.9394 1530.5499 5.9591 1531.1759 1.0377 1531.5368 4.4449 1533.6045 7.6357 1545.0783 0.5330 1629.8200 0.1753 1632.4183 0.2344 1634.7481 0.1491 1647.9884 0.2587 1648.1332 0.1069 1649.8982 0.2062 3037.8862 25.8270 3039.1105 25.8952 3048.2023 44.3691 3100.6534 20.9784 3106.3127 11.7527 3113.7151 76.4090 3119.0006 37.4591 3121.9886 48.5869 3126.6978 33.5386 3181.2294 0.5902 3181.4546 0.1243 3182.5226 0.8872 3190.1957 1.0057 3190.7776 5.2287 3191.0545 16.8010 3199.6549 40.6438 3200.2038 17.6530 3201.2250 4.8441 3207.1480 8.1620 3207.9708 34.3717 3209.2106 23.6464 3211.8666 28.4173 3214.0683 14.5609 3222.7569 11.6859 > 0.21553 GHz 0.20928 GHz 0.18908 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$