NIST 07141514433D 1 1.00000 -855.43753 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 51 53 0 0 0 0 0 0 0 0999 V2000 -2.6163 -0.1228 1.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 1.2935 1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2835 2.0623 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6080 -0.9306 0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7448 -0.3110 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1701 1.1852 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3419 1.8062 -1.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1878 1.6496 -1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2298 -0.4286 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6577 0.4635 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0361 0.2829 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -0.7480 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6901 -1.6307 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3141 -1.4665 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0913 -2.6964 1.4063 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -0.9574 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 -2.1092 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9350 0.3073 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0496 3.3618 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9368 2.4695 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0575 -1.1265 -1.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2621 -0.6140 2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6103 -0.0942 2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1638 1.2246 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1616 1.8803 2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6398 -0.9853 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3101 -1.9690 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2058 1.1324 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5868 2.8668 -1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6651 1.3324 -2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 1.5862 -2.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 2.5591 -1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7001 0.9936 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3179 -2.1849 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0539 -2.6732 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3050 -1.2491 1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 -2.3099 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0307 -3.0359 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 -1.8470 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 0.1128 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5963 1.1414 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8856 0.6241 -1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0136 3.1473 -0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2532 3.9275 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4822 4.0207 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 3.1064 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1272 3.0514 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3167 1.6135 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8869 -2.1930 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 -0.9976 -2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4222 -0.8409 -2.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 13 15 1 0 12 16 1 0 16 17 1 0 16 18 1 0 3 19 1 0 3 20 1 0 5 21 1 0 12 11 1 0 11 10 2 0 10 8 1 0 8 7 1 0 7 6 1 0 6 3 1 0 3 2 1 0 2 1 1 0 1 4 1 0 4 5 1 0 6 5 1 0 5 9 1 0 10 9 1 0 9 14 2 0 14 13 1 0 12 13 2 0 1 22 1 0 1 23 1 0 2 24 1 0 2 25 1 0 4 26 1 0 4 27 1 0 6 28 1 0 7 29 1 0 7 30 1 0 8 31 1 0 8 32 1 0 11 33 1 0 14 34 1 0 15 35 1 0 16 36 1 0 17 37 1 0 17 38 1 0 17 39 1 0 18 40 1 0 18 41 1 0 18 42 1 0 19 43 1 0 19 44 1 0 19 45 1 0 20 46 1 0 20 47 1 0 20 48 1 0 21 49 1 0 21 50 1 0 21 51 1 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. > 2015-07-14 > R241613 > B3LYP/6-31G* > 1.5573 debye > -855.437525885 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 38.5227 0.0146 45.2220 0.0132 68.4815 0.4530 81.2879 0.2469 125.1206 0.5058 154.9611 0.3388 159.3174 0.1723 189.6841 1.4584 224.5076 0.0840 237.2357 0.0852 247.4653 0.2867 257.8772 11.8992 259.8619 0.1041 276.8070 1.1705 281.1421 8.7563 285.7752 15.5804 288.1126 3.4094 291.9937 43.5317 298.5963 7.3787 313.7206 4.5670 316.2342 0.9042 328.7126 0.9569 356.8525 0.3267 382.7005 0.9124 400.3338 0.8374 413.3261 1.5997 424.7010 0.7625 439.4814 0.0290 459.2006 0.6362 475.7999 1.2003 487.3233 0.3182 504.3513 1.9163 520.1018 1.4097 531.9211 0.7629 568.5966 1.0258 580.8425 2.7396 641.7119 0.1505 662.7738 0.3909 694.8970 0.8266 724.3862 1.4454 744.2983 0.1032 770.2891 6.0470 793.9800 13.9422 811.7097 0.1070 830.8744 3.0203 879.9868 3.4636 881.5833 6.8068 893.8236 2.3593 897.5837 7.4531 906.7464 6.3239 926.2449 1.2460 940.9232 2.2981 944.8312 1.4667 950.0258 0.9622 955.9721 0.1127 967.7565 2.4917 979.2295 1.0714 994.3510 4.8438 1022.9948 4.6670 1027.4803 0.0148 1060.9117 9.3621 1068.7935 1.6089 1075.6216 4.4119 1082.0065 0.4827 1099.5636 1.4478 1117.0660 4.6578 1123.0634 7.0222 1136.5130 5.2269 1153.9445 2.6606 1184.8790 2.9450 1198.9893 24.9629 1207.3619 3.4269 1210.6515 36.8820 1218.9116 1.6507 1228.1997 3.0681 1241.7753 54.8467 1250.3771 33.2692 1261.0308 2.3500 1267.9652 17.4744 1294.9971 14.8554 1306.8454 18.1546 1320.7991 14.2516 1328.6707 2.9654 1349.2063 31.9493 1354.8106 32.5591 1363.8915 32.3055 1381.7033 2.8535 1387.2096 13.4015 1390.9591 2.2062 1397.7452 0.3424 1404.3757 0.4136 1408.7819 3.5692 1412.2430 3.9255 1427.8787 4.4334 1429.9768 2.9547 1435.9021 3.5486 1447.8483 4.1339 1454.2650 10.4692 1469.3172 5.0472 1507.1839 0.8625 1514.3973 3.4606 1516.7962 0.8332 1517.7394 2.4967 1517.9386 1.9457 1523.4834 14.0043 1525.8861 4.2821 1526.9204 6.2141 1532.9324 2.7195 1535.0011 8.6536 1536.3351 14.0563 1540.4724 8.3784 1543.3966 3.9120 1548.4143 17.6992 1551.5814 69.4931 1556.1523 10.8131 1621.2674 33.1456 1679.5774 19.5552 2959.1797 41.1564 2996.0757 16.6427 3012.7037 30.1025 3023.5408 27.6715 3025.8229 28.6243 3039.6532 25.1147 3041.3159 49.5034 3042.6662 23.0022 3044.6640 32.4975 3047.2135 1.0720 3051.5039 19.6527 3051.7578 18.8780 3058.3509 79.8189 3071.3434 60.8788 3078.8852 36.1665 3085.0950 48.6868 3096.9752 43.6921 3100.3303 35.9021 3107.1566 44.3879 3111.5061 2.6310 3112.1130 16.3474 3115.4619 61.0874 3118.2584 58.6875 3120.4427 34.0155 3125.4983 29.5910 3133.4426 27.7182 3152.3795 24.1781 3180.0787 15.6226 3224.8286 6.5010 3772.2604 46.7964 > 0.56993 GHz 0.20027 GHz 0.18363 GHz > Gaussian 09, Revision D.01 > Yvonne Niyonzima $$$$