NIST 07301520003D 1 1.00000 -1505.34924 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 74 75 0 0 0 0 0 0 0 0999 V2000 0.7963 -3.0111 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0427 -4.3473 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 -1.9943 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3226 -5.4672 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 -0.7503 0.2229 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3905 -2.2537 -1.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 -6.5492 0.2749 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1122 -5.4164 2.1117 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9321 -7.9212 0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7261 -8.7907 2.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9236 -7.0269 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5185 -8.7759 2.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7149 -6.9955 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5184 -7.8788 2.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0767 -7.7323 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4881 -7.7589 1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8105 -7.1794 2.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5113 -8.3621 0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1175 -7.1980 3.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8245 -8.3949 1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1248 -7.8045 2.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3772 -7.8456 3.1413 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7019 7.0139 -2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2236 6.8638 -2.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5223 5.7244 -1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0411 5.5661 -2.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3433 4.4230 -1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8615 4.2636 -1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 0.3173 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8512 0.4581 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5183 1.6332 -0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0021 1.7944 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6864 2.9533 -1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1689 3.1141 -0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 -3.1580 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7179 -2.5906 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8695 -4.2878 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 -4.6245 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8718 -7.9376 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5054 -9.4883 2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0788 -6.3407 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3377 -9.4432 3.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9330 -6.2940 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 -7.7621 1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8969 -8.5632 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0298 -6.6989 3.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 -8.8255 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3761 -6.7539 4.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6038 -8.8788 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1742 7.8342 -2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2619 6.0970 -2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8208 7.2217 -0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6975 7.8079 -2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1348 6.6924 -3.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0495 4.7799 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6125 5.8954 -0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5138 6.5099 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9515 5.3982 -3.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8706 3.4796 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4341 4.5898 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3323 5.2048 -1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7699 4.1016 -2.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 1.2128 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2504 0.1221 -1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3658 -0.4762 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9389 0.5900 0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9848 2.5655 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4198 1.4927 -1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5313 0.8572 -0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0995 1.9440 0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1547 3.8907 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5915 2.8002 -2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6977 2.1734 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2627 3.2742 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 4 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 29 1 0 0 0 0 7 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 39 1 0 0 0 0 10 12 2 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 13 11 1 0 0 0 0 13 43 1 0 0 0 0 14 22 1 0 0 0 0 14 13 2 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 20 18 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 20 2 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 34 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 33 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 34 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 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. > 2015-07-30 > U349602 > B3LYP/6-31G* > 1.5298 debye > -1505.34923690 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 4.9889 0.0292 6.4025 0.0179 10.5754 0.0404 17.9127 0.5253 23.2157 0.8131 23.5493 0.3376 29.2748 0.1095 32.2797 0.1945 38.5483 0.5670 46.8921 0.2686 56.2724 0.7107 57.6412 0.2197 64.0819 0.5701 70.2201 0.1984 75.1547 2.2820 81.9875 0.8838 93.3319 0.7650 98.2793 0.5762 106.0867 1.7363 113.5432 1.7168 127.0865 1.4253 137.8007 0.1669 145.0230 0.1322 152.5166 0.3897 166.6544 0.1926 169.5596 0.2099 171.1032 0.0923 194.8213 3.8916 214.9541 0.6066 233.8055 0.7830 250.3425 0.1313 251.9262 0.2784 255.0541 9.7344 276.6211 7.8439 303.0060 4.6890 316.2777 1.8467 343.3947 4.3002 352.8009 21.2207 384.7594 0.9263 392.5963 8.9206 418.7467 5.7382 423.6999 0.3087 427.4665 0.1419 431.7247 1.0943 470.8540 2.0577 484.4503 9.2214 499.0723 7.7099 505.4134 0.1211 524.9607 8.2308 549.7242 6.1750 567.3333 2.1404 585.7517 12.5803 611.4699 1.4921 626.7968 2.3449 638.6632 7.6615 657.8482 2.0364 668.6829 18.3824 704.5896 12.5775 717.2578 2.5817 721.3749 0.9615 738.9740 5.1178 739.7751 1.0166 744.2672 2.6313 755.5881 0.2891 762.3279 36.4244 776.3022 1.5349 797.9849 14.2969 808.0682 1.1021 819.4103 14.7329 823.6274 24.8126 840.7912 1.4938 844.7372 0.2676 853.0051 3.8719 869.9286 48.9670 880.8353 4.0312 892.7450 38.6737 904.6832 1.6462 912.1643 5.0909 917.2100 6.9908 933.3411 4.3027 954.5874 10.0487 963.9544 0.2204 970.6774 10.1153 974.3286 23.1830 979.0445 16.3796 986.8957 30.3617 987.9625 0.2779 999.5439 3.1394 1006.9994 50.0563 1019.1766 1.2632 1023.0643 8.8666 1026.4753 2.2470 1031.3249 41.3326 1038.0590 1.6326 1045.1597 8.8979 1051.9267 15.8311 1052.6107 4.6421 1056.9113 8.6931 1068.0706 1.5109 1069.1077 1.3638 1072.8288 0.9794 1074.3396 0.0438 1076.1144 0.5726 1101.4706 0.2283 1106.6140 5.5553 1111.7096 3.6920 1145.9786 6.9350 1151.9117 9.5448 1186.6488 2.9155 1188.4362 820.6379 1190.0837 21.9776 1196.2306 28.2052 1204.3908 26.9133 1214.4304 14.4477 1227.9786 4.1937 1234.4046 7.9659 1236.6942 20.9940 1238.1677 9.0682 1242.6066 21.5901 1256.6497 4.3215 1270.6908 1.5936 1285.3209 10.6515 1289.2612 543.1871 1296.7967 110.8735 1298.3743 124.9109 1303.6097 2.8211 1312.7113 2.8291 1331.9140 4.2670 1334.2287 0.7682 1336.4170 0.0089 1340.0249 0.1622 1345.2032 0.4775 1349.6574 1.5726 1349.9496 0.8811 1351.9033 6.1869 1356.9949 17.2013 1357.4131 146.0773 1359.8189 136.2694 1364.2027 4.1254 1369.0940 36.0290 1372.5839 5.3570 1395.2479 7.0201 1412.7454 14.5918 1416.7426 16.3526 1425.0691 0.8087 1426.8330 1.7926 1428.1626 0.2991 1434.3626 11.8683 1441.7893 0.9884 1446.4845 1.0991 1469.9024 4.4573 1492.1757 1.0879 1497.0120 39.2946 1502.7519 1.0399 1512.5021 1.3088 1512.8952 0.0228 1514.4747 3.2330 1515.9953 0.7447 1517.1046 16.9670 1517.2482 1.0052 1518.6494 1.5291 1521.8427 0.2009 1527.4843 0.9536 1530.1440 5.7131 1533.4644 0.2645 1538.8756 1.2818 1539.9209 178.7876 1543.0788 0.2256 1545.7729 5.9170 1558.5581 107.9853 1634.9064 4.5517 1649.9066 16.8801 1654.5720 119.0739 1672.8594 23.9745 1808.3216 228.0638 1815.0349 97.3936 3009.9393 0.2921 3010.4073 0.1215 3012.5993 0.7126 3013.1315 0.1187 3015.8199 0.6598 3017.1783 4.1126 3022.3861 0.2419 3027.0850 7.4098 3029.5541 237.5783 3030.9004 2.3351 3032.2257 2.4883 3035.2956 1.2921 3039.6523 0.3185 3041.2751 44.1082 3045.2494 5.3141 3048.5222 23.3710 3054.8438 1.3708 3063.7041 7.7773 3070.4276 0.2206 3071.7257 2.5275 3076.6620 19.9216 3077.9607 222.6822 3086.1250 31.2710 3094.4901 51.0008 3101.0858 29.4635 3104.7531 3.0857 3105.8544 70.4758 3110.3757 45.8965 3121.7590 8.4143 3142.6034 24.4331 3157.0716 5.3701 3183.3079 15.0474 3187.1750 1.3788 3195.8086 12.8951 3209.2415 35.3895 3209.4298 1.6189 3218.7267 11.8298 3221.0902 1.8169 3222.9959 5.6815 3224.0694 3.8809 > 0.40885 GHz 0.01509 GHz 0.01479 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$