NIST 07081508143D 1 1.00000 -973.48999 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 39 42 0 0 0 0 0 0 0 0999 V2000 0.5745 -0.9792 0.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 0.2382 0.4054 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1305 1.0536 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 0.2915 -0.0620 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8115 -0.9341 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6001 -2.1564 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9962 -3.4118 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7523 -4.5758 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1132 -4.5021 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7192 -3.2554 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9704 -2.0891 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0568 2.4400 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 3.1230 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3727 2.6232 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5955 3.2843 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7280 4.4484 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6244 4.9571 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3952 4.3096 0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2798 3.2591 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 4.4550 -0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4316 5.2327 -0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5969 4.8472 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6075 3.6728 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4671 2.8805 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 -3.4560 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2789 -5.5429 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7006 -5.4119 -0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7776 -3.1958 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4268 -1.1152 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2737 1.7236 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4477 2.8897 -1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6858 4.9592 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7216 5.8584 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5436 4.7024 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3816 4.7553 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4181 6.1400 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4921 5.4595 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5089 3.3729 1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4806 1.9680 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 12 2 0 0 0 0 4 5 2 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 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 19 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 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. > 2015-07-08 > 40795-33-3 > B3LYP/6-31G* > 3.9687 debye > -973.489987324 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 32.0462 0.8548 34.5400 0.1733 41.8604 0.7046 61.1277 0.8469 73.4847 0.1337 80.0405 0.8720 105.3186 0.4295 122.8663 0.5859 133.1204 0.5714 213.8721 0.0414 230.5280 0.9406 244.9955 1.8498 256.6657 0.7017 306.8120 4.2777 336.7741 0.5432 348.4863 0.3503 397.2841 1.0752 415.7496 0.0393 416.1731 1.3321 424.6015 5.7452 459.5342 1.0348 487.7710 8.0629 512.3065 1.4519 523.5481 1.5353 627.6664 2.0067 631.7261 0.9802 632.1065 0.0754 640.5897 15.3239 654.5554 9.5465 687.0610 1.7478 702.3542 36.4994 705.5787 8.6355 707.1339 20.6818 715.3289 39.2346 737.0972 20.1540 750.3767 30.4152 776.3221 35.3062 803.8952 12.3048 811.2988 10.5566 855.5668 7.3214 856.4467 9.0243 868.8478 0.0690 919.5636 19.9927 928.6550 95.5973 940.2514 82.2727 947.1602 6.4633 950.9843 2.2512 964.8014 92.0284 975.2191 4.6664 975.9434 4.5172 984.2519 0.0308 1001.5361 0.7259 1002.2084 0.3793 1004.8600 0.2521 1012.5156 55.4056 1016.3144 4.7262 1018.1392 0.4201 1019.1839 15.4620 1054.8577 9.3766 1060.6772 4.9348 1062.4475 2.3876 1086.4920 24.7222 1115.5424 13.5705 1120.3280 8.8447 1123.6044 1.7292 1193.0431 0.3648 1196.2126 0.3597 1196.2928 0.5791 1201.6622 92.2375 1208.2362 62.0427 1222.0177 16.5264 1223.3314 33.7038 1249.6993 433.9653 1269.1104 85.3691 1315.5571 76.8840 1343.0673 41.3713 1347.9532 27.8225 1360.2559 69.5286 1369.7347 2.1511 1372.4865 1.3750 1373.8074 15.7533 1424.9879 15.6043 1488.0786 14.4945 1489.3444 13.7887 1494.3529 14.8217 1535.0850 10.8367 1537.6072 0.0960 1539.1225 2.3827 1560.6975 12.3812 1618.9961 125.9980 1625.6895 0.8333 1632.2143 43.8417 1641.2202 58.7629 1652.2783 34.5292 1657.6957 5.3140 1664.7721 64.2625 3183.4418 0.4828 3187.7926 0.1774 3188.4728 0.2797 3194.6776 18.0054 3199.0847 10.8504 3200.1874 11.1500 3206.3276 48.3049 3209.6614 42.6456 3210.4176 23.4505 3220.0926 11.0503 3221.5520 18.5242 3221.6516 8.1659 3230.1106 5.6494 3248.0544 1.7505 3250.0263 1.6943 > 0.38550 GHz 0.14254 GHz 0.10728 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$