NIST 07211514543D 1 1.00000 -1394.39632 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 76 76 0 0 0 0 0 0 0 0999 V2000 -5.0279 3.1966 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7716 3.7415 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1794 1.8177 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6602 2.8970 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6452 5.2350 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0756 0.9767 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8031 1.5147 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6571 0.5647 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8040 -0.5055 -0.6014 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 0.9423 0.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1366 -8.5423 -2.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5499 -7.1981 -1.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0937 -6.0293 -2.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6816 5.7549 -0.8283 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3174 5.9700 0.6665 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 -4.6778 -2.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -3.5115 -3.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4586 5.2572 -2.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9729 5.3868 -2.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7115 5.0703 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-4.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 -2.2209 -3.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5461 -1.9382 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5680 3.0621 3.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 2.2132 4.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5869 0.1949 2.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8071 1.0346 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0706 0.4642 4.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2766 1.3225 3.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 2.7913 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1022 1.9393 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0128 3.3333 5.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8102 2.4723 6.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0489 2.3740 7.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5422 0.7460 6.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7539 1.6104 5.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 33 1 0 0 0 0 2 5 1 0 0 0 0 2 4 2 0 0 0 0 3 34 1 0 0 0 0 4 7 1 0 0 0 0 4 35 1 0 0 0 0 5 14 1 0 0 0 0 5 15 2 0 0 0 0 6 3 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 6 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 26 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 30 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 31 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 32 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 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. > 2015-07-21 > U356733 > B3LYP/6-31G* > 0.9719 debye > -1394.39631601 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 8.3763 0.0213 11.9711 0.1011 13.8416 0.0268 20.7083 0.1790 26.0771 0.3719 29.1816 0.3075 36.2983 0.2021 42.7286 0.7393 44.2708 0.4550 45.5231 0.1193 60.1673 1.9170 66.0062 2.7979 67.8703 0.2143 74.1069 0.3192 88.0866 0.7118 90.8416 1.2187 100.9520 0.1812 102.2549 1.0041 109.2702 1.3778 116.7924 1.9257 125.8150 0.1125 142.7675 0.8812 145.4198 0.7079 148.1654 0.0538 162.2222 0.4395 166.1109 0.2901 169.8961 0.7823 178.0329 0.1374 189.3049 0.3501 199.5301 0.6227 207.5222 0.9836 243.1130 1.1153 247.8793 0.1839 252.6364 0.0154 253.3859 0.7725 261.1100 1.3552 266.4001 0.5544 299.2417 0.5670 310.5107 0.1904 328.4383 7.0516 345.7015 0.5057 374.2628 0.2959 388.6562 2.0987 397.0240 0.1830 422.2049 7.6364 435.6625 2.4960 458.9891 1.9004 472.1559 1.4220 479.7928 1.0626 495.5274 0.1675 539.4435 1.2849 566.1536 0.3726 582.5007 1.5417 590.0241 11.0610 646.5049 38.8161 654.1143 22.6208 697.1790 1.1235 724.9525 0.9721 739.8141 4.2550 740.5779 8.5169 741.1749 48.5151 742.2048 7.8087 747.5520 23.1347 749.8807 8.2479 761.2029 0.2843 769.1431 2.3546 785.4766 2.7399 808.2534 3.6209 816.5210 0.4578 817.5076 0.8615 845.2346 14.1858 859.6044 2.2019 867.7223 1.3274 904.5095 1.4401 906.1552 1.2872 911.2650 1.2426 928.0845 3.1940 950.0674 13.3517 953.7155 5.6568 960.5039 0.4691 991.3191 0.2785 997.3180 0.8993 1000.9670 0.4041 1005.9082 11.6113 1010.6057 3.6956 1016.8038 0.6041 1017.7840 4.3336 1020.7032 0.5821 1024.6330 4.0227 1027.9402 5.4997 1035.2530 2.9477 1039.6219 95.4748 1050.4190 1.3290 1051.6866 3.4839 1056.5467 3.9224 1067.5730 1.5781 1068.5381 5.9897 1069.1702 0.5353 1073.6396 0.1614 1074.4847 2.1754 1082.1996 0.5250 1087.4634 7.9291 1101.5942 57.6213 1111.9321 93.0576 1119.8144 197.8415 1148.0195 32.0654 1149.9599 1.9797 1154.8967 64.2828 1183.5640 6.9961 1201.9043 51.2275 1204.3892 2.8586 1226.6744 2.7400 1232.5847 142.3852 1239.2217 6.2989 1247.3220 1.2625 1256.2811 18.5617 1266.9538 174.0237 1273.8561 20.8524 1275.4806 4.5858 1290.7990 0.4441 1301.8165 39.1198 1309.7073 1.6679 1311.8894 8.9478 1318.7655 163.0460 1321.4599 175.8481 1325.9763 53.1260 1332.2095 26.1318 1334.4606 3.4654 1339.2639 0.4384 1340.0721 0.6496 1343.7592 23.9533 1344.8825 0.4301 1348.0068 2.0823 1348.6083 0.2892 1351.3106 0.5120 1354.3317 6.5742 1360.2109 0.6160 1361.2811 0.9302 1367.3005 5.2213 1381.9102 0.1659 1401.8028 1.4001 1405.2950 0.9993 1421.2065 0.3268 1426.3590 0.2760 1427.8086 0.9003 1428.4925 0.3253 1432.4434 9.2045 1441.2501 2.2915 1441.3841 0.9421 1442.7732 8.5077 1454.1774 11.8101 1462.1606 2.6830 1508.4357 1.4064 1512.3142 4.3490 1512.7166 0.4638 1515.3349 0.4277 1515.8782 2.0085 1516.6785 0.1109 1517.7792 1.3894 1520.4647 1.5723 1522.6925 1.6484 1524.1246 2.9946 1527.8729 1.0251 1529.0072 0.6268 1530.2181 5.8462 1530.5447 5.3328 1531.4868 1.0038 1536.2569 0.5395 1540.2064 3.2972 1541.9911 0.5385 1544.4799 3.3545 1545.6102 3.8075 1545.9368 1.6014 1638.1571 1.3137 1654.6901 9.7998 1741.9233 2.5226 1806.1108 409.3637 1818.4058 285.9752 3009.4981 1.0749 3010.1238 0.0876 3012.7133 0.9491 3014.6937 3.9831 3015.8234 0.3364 3016.4560 1.1568 3018.0145 19.6333 3019.7226 5.4996 3020.0666 28.5900 3026.4165 11.4490 3027.0983 145.2871 3029.9790 57.7101 3032.4889 14.8488 3038.3818 0.5648 3040.2432 11.9645 3040.4232 40.7010 3043.1191 37.8961 3046.3592 9.6051 3049.1945 5.8185 3050.2975 0.5340 3050.6079 13.5404 3052.8787 19.1814 3057.4819 3.8041 3058.5143 55.9749 3058.9439 30.0005 3065.7000 21.3015 3070.6214 39.3577 3072.0558 35.5926 3080.8241 9.4418 3088.0348 185.7517 3090.1246 21.9229 3100.0272 32.5653 3105.3900 71.9603 3107.8567 60.4603 3108.6353 47.5110 3113.4379 40.8215 3120.3952 45.7692 3124.7507 25.2680 3130.0214 20.6347 3152.6305 62.8048 3203.4419 6.9531 3223.8661 1.0411 3223.9249 2.7801 3228.4988 6.2150 > 0.09791 GHz 0.06165 GHz 0.04856 GHz > Gaussian 09, Revision D.01 > Yvonne Niyonzima $$$$