NIST 07141514433D 1 1.00000 -707.61795 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 54 53 0 0 0 0 0 0 0 0999 V2000 0.3768 1.4821 1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0579 0.9693 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2939 0.1194 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1172 -1.3625 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3737 -2.2021 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 -3.6806 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4622 -4.5239 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3048 -6.0033 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5470 -6.8487 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3924 -8.3289 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6280 -9.1760 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4752 -10.6571 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7052 -11.5055 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5535 -12.9875 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7794 -13.8368 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6290 -15.3194 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6359 1.2134 -1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8561 -16.1598 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5137 2.0892 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 1.3145 2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5948 0.1758 1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 0.5364 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8487 -1.4418 -1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2706 -1.7792 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6421 -2.1260 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 -1.7751 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9588 -3.7587 -1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3569 -4.1029 0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7132 -4.4453 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3199 -4.1010 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0679 -6.0841 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4388 -6.4223 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7810 -6.7672 1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 -6.4294 -0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1716 -8.4125 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5175 -8.7445 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8466 -9.0913 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5040 -8.7606 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2672 -10.7437 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5933 -11.0696 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9120 -11.4176 1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5878 -11.0937 -0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3539 -13.0768 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6669 -13.3974 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9789 -13.7476 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6668 -13.4281 -0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4338 -15.4097 -1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7412 -15.7274 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2449 1.8606 -1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4449 1.6885 -1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3968 0.2758 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7186 -17.2123 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0552 -16.1193 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7542 -15.7966 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 1 2 2 0 12 13 1 0 6 7 1 0 13 14 1 0 3 4 1 0 14 15 1 0 7 8 1 0 15 16 1 0 8 9 1 0 4 5 1 0 9 10 1 0 2 3 1 0 10 11 1 0 2 17 1 0 5 6 1 0 16 18 1 0 1 19 1 0 1 20 1 0 3 21 1 0 3 22 1 0 4 23 1 0 4 24 1 0 5 25 1 0 5 26 1 0 6 27 1 0 6 28 1 0 7 29 1 0 7 30 1 0 8 31 1 0 8 32 1 0 9 33 1 0 9 34 1 0 10 35 1 0 10 36 1 0 11 37 1 0 11 38 1 0 12 39 1 0 12 40 1 0 13 41 1 0 13 42 1 0 14 43 1 0 14 44 1 0 15 45 1 0 15 46 1 0 16 47 1 0 16 48 1 0 17 49 1 0 17 50 1 0 17 51 1 0 18 52 1 0 18 53 1 0 18 54 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 > R205800 > B3LYP/6-31G* > 0.5482 debye > -707.617950893 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 8.4597 0.0180 13.6594 0.0314 18.3781 0.0123 28.3184 0.0196 42.2615 0.0212 48.6602 0.0075 54.3872 0.0166 71.7194 0.0166 85.0897 0.0057 94.4949 0.0003 101.2463 0.0068 118.0412 0.0025 124.9015 0.0044 129.7366 0.0071 146.7235 0.0002 153.1222 0.0060 156.9786 0.0045 166.6084 0.0007 170.5834 0.0036 183.5320 0.2593 209.5607 0.0475 253.2057 0.0008 255.4135 0.0379 288.3540 0.1660 346.7923 0.1236 373.7227 0.2955 394.0943 0.5316 436.5638 0.3460 438.6913 1.6350 478.0469 0.8680 503.1039 0.7384 518.9999 0.2046 553.7060 4.2956 729.2195 0.1892 737.1780 1.8974 737.6182 2.2699 738.2204 6.1474 741.3906 0.0182 749.6420 0.6677 765.2822 0.0617 789.7481 0.3120 820.3937 0.1616 838.1474 0.7880 864.7921 0.3635 905.0027 1.7332 907.7617 0.4539 923.0837 39.1006 952.4276 0.1774 979.4123 0.1702 988.3987 0.0185 992.4176 0.1448 995.5192 0.1816 1014.3246 0.1471 1018.8040 0.7610 1029.1006 0.2907 1035.4071 0.1202 1046.0606 0.7428 1052.7693 0.1901 1063.2685 0.1109 1068.0898 0.2174 1072.1626 0.0193 1072.5330 0.1420 1074.0197 0.0344 1075.6285 0.0006 1077.0357 0.0235 1086.6393 1.3986 1118.2378 0.4874 1149.2701 2.3355 1152.2658 0.9758 1221.1451 0.0100 1229.0863 3.6859 1236.7577 0.4056 1253.1103 0.5375 1258.5009 0.3440 1278.4122 1.2140 1280.6989 0.7185 1299.2962 1.5665 1303.7622 0.4399 1313.8755 2.9294 1326.0652 1.3072 1330.5658 0.0704 1337.2181 0.2321 1338.8540 0.7788 1342.2585 0.0030 1344.9862 0.1886 1350.0347 0.1164 1351.2868 0.2025 1354.0737 1.0867 1355.4948 0.0139 1356.0682 0.0756 1375.8522 0.3370 1393.6355 0.3717 1407.5325 0.7855 1418.0180 0.0793 1424.3333 0.2933 1425.2077 0.4028 1427.6502 0.0061 1428.2868 0.1790 1440.0840 5.2211 1441.5852 1.0059 1473.1602 0.1191 1505.4436 2.1846 1511.3887 0.1120 1511.4559 0.2966 1512.9526 2.7061 1513.1706 0.2238 1514.5101 2.4599 1515.4603 0.1903 1516.6395 0.2763 1518.4225 0.5325 1522.5477 0.5648 1526.9120 4.9781 1527.7836 1.9725 1530.4835 5.7408 1532.3629 0.8279 1536.8856 0.1504 1540.6686 1.2361 1543.4690 0.0793 1545.1366 6.8625 1735.0796 15.6006 3008.2479 10.9297 3009.4082 0.4623 3009.5908 1.1726 3010.4961 0.0419 3011.0516 1.5406 3012.5098 0.5001 3012.8910 3.8835 3014.2028 1.9572 3015.7476 0.3584 3019.4166 6.7016 3023.3189 1.4579 3026.7341 31.2524 3029.0136 222.1526 3030.1163 1.2224 3030.2861 6.4000 3030.5929 64.3808 3031.2075 11.4897 3033.0284 0.6671 3034.0528 84.7043 3036.2098 0.9599 3040.6653 0.2805 3041.3397 43.9022 3046.5232 0.5871 3052.6280 1.7986 3057.9528 3.9671 3062.6217 3.3350 3068.0461 10.1263 3073.3803 1.7578 3077.5953 108.5368 3078.5100 201.1408 3084.0910 146.1030 3106.0468 69.9151 3110.4102 45.8909 3124.4936 28.2678 3154.3535 12.4221 3229.5899 24.0896 > 3.25122 GHz 0.04771 GHz 0.04754 GHz > Gaussian 09, Revision D.01 > Yvonne Niyonzima $$$$