NIST 07021511403D 1 1.00000 -782.62888 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 54 54 0 0 0 0 0 0 0 0999 V2000 5.5515 4.0471 2.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7096 3.2993 3.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0071 5.1369 1.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0117 3.6409 2.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3694 3.6995 3.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2758 2.0396 3.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 4.9036 2.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4399 2.8575 4.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7038 5.5874 2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5479 5.5052 3.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1847 6.8124 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7521 5.8474 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1129 4.3793 3.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9162 4.1756 4.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1401 5.8938 2.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4743 3.7800 2.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5498 1.7727 3.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 1.0504 4.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5582 2.4070 2.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3980 0.7362 2.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1238 2.5711 2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2920 3.7596 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 1.2717 3.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2104 2.2363 4.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6003 1.5859 4.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0160 2.3468 5.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7616 3.5105 4.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6632 6.5449 3.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8609 5.5139 2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 4.9772 4.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9036 7.6395 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0089 6.5977 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2451 7.1834 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0440 6.8686 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6590 5.3285 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1147 5.9350 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9243 4.5067 4.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6619 4.7543 5.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0416 3.1254 4.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9277 6.3711 3.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1893 6.3677 3.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3495 6.1092 1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6743 3.9354 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2919 4.2466 3.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5100 2.7006 2.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 1.7516 5.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4205 0.5600 5.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0994 0.2791 4.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1291 3.0994 3.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 1.6276 2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 2.9550 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7458 0.0013 2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0071 1.2108 2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0673 0.1866 3.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 1 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 17 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 3 2 0 0 0 0 9 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 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 > 33781-73-6 > B3LYP/6-31G* > 0.2525 debye > -782.628878998 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 21.0842 0.0025 37.1252 0.0031 44.4390 0.0126 49.5666 0.0111 67.0752 0.0127 94.9202 0.0101 105.5400 0.0894 142.7558 0.0209 162.0466 0.0088 173.2856 0.0926 196.5850 1.5632 209.2564 0.0934 216.6822 1.0534 230.0034 0.0982 235.8745 0.1081 255.4026 0.5555 258.1097 1.0851 268.0170 0.5042 270.7793 0.6788 275.5338 0.4246 286.9828 0.1440 302.2929 0.1370 309.5475 0.0221 328.7482 0.0289 360.2845 0.5883 362.8334 0.3470 378.7314 0.9034 380.6512 0.5340 388.0664 0.0857 390.7537 0.3771 393.2179 0.0341 395.9795 0.0854 420.4904 0.1148 460.5850 0.0918 470.5552 1.5855 482.2370 0.0009 489.2610 0.1145 523.9710 0.0641 545.0954 0.7246 568.6760 0.2227 572.9651 0.5327 593.9528 0.4508 616.0165 0.1508 705.4824 0.1292 719.0978 0.0641 758.5327 0.0198 781.9193 2.0339 807.7235 2.9905 823.9036 3.2890 894.6647 3.0636 897.1585 1.0559 909.7516 2.1296 912.2437 0.1167 944.6366 1.0042 945.8287 0.4356 948.8722 0.2032 951.7825 0.0209 968.7233 0.0031 970.3684 0.0063 1006.7946 1.9346 1014.5530 2.8984 1033.0066 2.7293 1043.1535 5.3254 1053.8641 0.3808 1056.4295 0.5352 1064.6201 1.9848 1067.7007 0.2424 1076.3974 1.9755 1079.2951 5.0539 1080.1528 0.6690 1088.4839 3.4253 1090.2021 6.7481 1114.4463 1.3829 1191.2147 6.2175 1197.5018 5.1251 1236.8543 14.5234 1238.7367 11.0803 1259.6157 0.0188 1267.2577 27.8182 1269.8802 12.3093 1288.1897 0.1337 1308.9770 0.3535 1321.7112 0.3932 1343.6193 0.0629 1366.2651 0.4512 1372.2944 0.1977 1424.5703 6.3107 1425.2910 2.7591 1425.6473 4.5428 1427.4491 4.1447 1436.5369 0.0631 1439.4694 0.4057 1443.0319 1.6392 1444.1095 0.8425 1448.7875 2.6390 1455.4065 2.0529 1456.8065 11.6131 1458.2262 6.4038 1501.8120 7.0600 1506.1808 0.9583 1509.9315 0.2796 1511.8220 9.2886 1512.5500 3.1617 1514.1724 0.1056 1517.9409 0.5601 1519.6088 1.8682 1522.2675 1.9054 1524.8458 4.4124 1529.3940 8.3550 1531.1965 0.8316 1533.8896 2.0629 1535.5856 4.0870 1536.2465 3.2220 1537.4708 5.5342 1542.1340 4.7890 1546.1293 5.0194 1549.6277 21.9784 1553.1044 2.7177 1560.3802 18.9066 1573.5934 9.1940 1607.7486 0.9944 1609.7399 1.9412 3032.6423 31.8586 3034.0569 33.3453 3036.3311 25.4743 3041.0271 18.0209 3042.2850 17.9349 3046.8764 26.0076 3048.9522 15.0228 3049.5214 36.9025 3050.9407 38.9076 3054.2047 24.9710 3067.3069 35.1144 3081.1461 22.7299 3086.0916 31.9259 3090.7942 20.3777 3094.9313 22.9574 3097.2493 6.5805 3098.4625 4.4389 3099.3138 10.6269 3100.4216 9.0870 3101.7471 24.2695 3102.7495 2.2242 3107.0520 29.3998 3108.3718 89.7792 3109.8118 115.7377 3110.3015 43.7633 3119.0607 29.2898 3121.9164 23.7012 3125.3604 36.7082 3127.8591 30.6757 3151.2364 23.5205 3172.3375 45.8442 3173.4738 6.7684 3186.1194 21.9601 3194.4965 23.5726 > 0.50921 GHz 0.21592 GHz 0.17102 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$