NIST 07021513063D 1 1.00000 -1112.34208 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 48 52 0 0 0 0 0 0 0 0999 V2000 2.4631 2.9738 -6.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6780 3.1733 -5.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 2.1226 -5.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9615 2.5225 -4.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0305 1.6922 -4.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7655 1.4676 -4.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7950 0.6107 -4.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 0.4073 -4.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2238 1.8828 -6.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7053 1.0619 -5.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4356 -0.4214 -4.1870 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5525 -0.9963 -2.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3883 -2.8202 -1.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1693 -2.2521 -2.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9584 -2.1780 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1421 -0.3433 -1.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3178 -0.9348 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 -2.8228 0.8710 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2097 -2.2631 2.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8041 -0.4256 3.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7091 -0.9423 2.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4325 -1.1814 4.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8461 -3.0233 3.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9545 -2.5178 4.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5887 -3.2846 5.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 -2.7575 6.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5261 -0.6686 6.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1639 -1.4369 7.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2370 3.4677 -7.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4206 3.8273 -6.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9224 2.6822 -4.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2525 1.1948 -3.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0429 0.0962 -3.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 2.3694 -7.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6722 0.9064 -6.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0967 -0.7606 -4.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8937 -3.7805 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4913 -2.7832 -3.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 0.6375 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 -0.4224 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0869 -3.8309 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1908 0.5811 3.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0376 -0.3575 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4618 -4.0316 3.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 -4.2988 5.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4057 -3.3577 7.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8919 0.3462 6.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2403 -1.0344 8.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 29 1 0 0 0 0 2 1 1 0 0 0 0 2 30 1 0 0 0 0 3 9 1 0 0 0 0 4 2 2 0 0 0 0 4 31 1 0 0 0 0 5 4 1 0 0 0 0 5 32 1 0 0 0 0 6 5 2 0 0 0 0 6 3 1 0 0 0 0 7 6 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 7 2 0 0 0 0 9 34 1 0 0 0 0 10 8 1 0 0 0 0 10 9 2 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 14 13 2 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 17 2 0 0 0 0 16 39 1 0 0 0 0 17 16 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 20 2 0 0 0 0 21 43 1 0 0 0 0 22 27 2 0 0 0 0 23 19 2 0 0 0 0 23 44 1 0 0 0 0 24 23 1 0 0 0 0 24 22 1 0 0 0 0 25 24 2 0 0 0 0 25 45 1 0 0 0 0 26 25 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 26 2 0 0 0 0 28 27 1 0 0 0 0 28 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. > 2015-07-02 > 93-46-9 > B3LYP/6-31G* > 1.9861 debye > -1112.34208112 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 10.5812 0.3491 17.5916 0.3654 23.9210 0.2439 45.6465 0.1754 55.7536 0.6217 69.0952 2.4868 112.3316 0.0789 139.4558 13.0373 142.9402 0.8218 184.1925 1.5319 188.4140 1.7475 195.1193 0.2340 227.0054 1.5133 289.7333 0.4400 294.7586 2.3195 296.7366 24.8933 336.0782 336.3577 348.9984 101.2460 362.9547 14.4411 370.1838 6.1907 398.3366 2.8637 409.3794 0.5187 413.0511 1.3159 423.3329 1.1158 426.5459 0.9820 485.1141 9.6659 486.2729 12.6688 502.8637 1.1606 518.4076 14.2454 525.6343 0.8205 528.1209 8.6696 540.2578 1.6442 542.3743 8.5263 570.8214 13.7917 618.7167 3.0727 634.9711 2.3094 643.7409 1.4608 653.3869 11.8068 655.4192 1.2746 664.9901 3.4111 716.4119 2.1049 750.0229 5.4364 759.3450 17.8303 762.4622 20.5028 770.3811 1.5964 774.7567 0.6364 776.4717 5.9189 785.1683 0.9675 785.3375 1.1218 810.4912 5.3609 822.4890 28.2041 830.5271 24.2136 839.3631 15.5157 846.5558 59.6507 859.2072 27.2827 869.9774 3.2367 877.5837 1.0360 886.7337 2.3631 895.1589 5.2390 929.3011 0.1803 933.1122 0.4443 935.2073 0.5118 944.4037 0.8575 948.1547 2.4827 956.2494 1.6760 962.8185 2.3455 977.1065 0.3463 978.8103 7.1175 983.9170 0.0428 984.6460 0.0769 987.8396 9.9827 1030.4022 0.1501 1050.9792 2.6791 1051.7327 2.5455 1153.7558 1.5011 1155.6055 5.7688 1156.8114 9.9288 1186.5443 3.9535 1187.2602 2.6003 1189.5605 8.1629 1191.5513 4.9997 1213.4658 17.2130 1218.4427 44.1139 1218.9620 2.1449 1248.5641 10.7509 1256.1220 4.0409 1276.6203 47.1035 1281.7488 0.1455 1287.5309 173.3448 1300.0507 3.9785 1301.4070 3.8764 1321.0124 108.4052 1344.8857 458.9705 1370.5186 95.2875 1385.0121 11.2377 1400.2576 45.9442 1413.5688 0.8440 1415.3531 5.1705 1425.4745 18.2764 1437.0613 112.6264 1452.6040 14.7803 1472.7742 57.3491 1492.8037 19.1805 1517.3354 52.1699 1521.9030 25.1702 1532.0332 183.2567 1553.2097 95.6241 1561.7319 705.1314 1575.9941 295.3042 1584.0757 147.0504 1626.4701 5.6306 1628.6038 2.8943 1639.2948 54.3765 1663.7884 177.5742 1664.8605 30.7344 1676.2723 34.9450 1684.9815 290.7125 1688.6500 69.5054 3166.1269 17.4622 3168.9354 9.9603 3173.3273 29.3945 3174.1425 8.9035 3174.6191 8.3220 3178.4323 0.1781 3178.4528 1.9717 3182.8818 9.7182 3190.0427 20.5087 3190.9096 25.1556 3193.0666 39.6757 3193.2696 38.7892 3207.0328 48.5575 3207.3141 41.7423 3211.6831 27.6653 3216.7201 1.2466 3224.2935 4.6444 3230.0926 2.8935 3608.3176 19.8540 3610.9772 23.9059 > 0.41187 GHz 0.05518 GHz 0.05096 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$