NIST 07141514433D 1 1.00000 -1495.36681 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 60 60 0 0 0 0 0 0 0 0999 V2000 3.3125 1.1537 -3.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 1.8854 -2.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2815 1.7134 -1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 0.8255 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 0.1025 -1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1635 0.2550 -2.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9358 -0.7193 -0.7051 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 -2.0739 -0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5819 -2.7766 -0.1192 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7131 -2.4646 -1.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4584 -3.8952 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6553 -4.3577 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3022 -3.6401 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 -5.8831 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3347 1.2571 -4.7998 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2523 2.0296 -5.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2702 2.0986 -6.6436 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0657 2.6557 -4.5775 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1039 3.5020 -5.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4894 2.8987 -4.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6588 1.5471 -5.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5548 3.9083 -5.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2833 2.3701 -0.6101 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4485 3.6546 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5789 4.2357 0.4057 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6575 4.1346 -0.5108 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9127 5.5009 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3315 5.8704 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5165 5.7956 -2.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6691 7.2680 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 2.5631 -3.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 0.6983 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8927 -0.3155 -3.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8967 -4.0467 -2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4178 -4.4143 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2514 -4.1149 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7647 -3.9443 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -2.5527 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 -3.8836 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9337 -6.2431 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4521 -6.3979 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9201 -6.1846 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8994 3.6396 -6.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0014 4.4592 -4.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6000 2.7428 -3.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6602 1.1410 -5.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9336 0.8106 -5.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5236 1.6471 -6.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5603 3.5235 -5.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4538 4.8680 -4.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4824 4.1008 -6.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1672 6.1521 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7802 5.5624 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0097 5.1437 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5455 6.0565 -2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3057 4.7915 -2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8480 6.5020 -2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6975 7.5425 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5743 7.3146 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0056 8.0300 -0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 1 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 3 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 1 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 2 0 1 2 1 0 2 31 1 0 4 32 1 0 6 33 1 0 11 34 1 0 11 35 1 0 12 36 1 0 13 37 1 0 13 38 1 0 13 39 1 0 14 40 1 0 14 41 1 0 14 42 1 0 19 43 1 0 19 44 1 0 20 45 1 0 21 46 1 0 21 47 1 0 21 48 1 0 22 49 1 0 22 50 1 0 22 51 1 0 27 52 1 0 27 53 1 0 28 54 1 0 29 55 1 0 29 56 1 0 29 57 1 0 30 58 1 0 30 59 1 0 30 60 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 > R235346 > B3LYP/6-31G* > 2.7682 debye > -1495.36681442 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 7.5910 0.5077 10.0217 0.2969 15.8462 0.3654 22.2164 0.2591 26.2880 0.0485 29.4436 0.0289 40.5234 0.8399 48.8101 0.0708 52.1248 0.1512 57.6806 0.5743 60.4906 2.5118 63.0735 1.2156 68.3591 0.8648 71.9659 0.1649 83.3391 1.3953 91.9605 0.3378 103.9546 0.1824 133.2521 0.4430 181.0305 1.0799 217.2784 0.2436 221.0887 0.1432 224.3309 0.1001 228.5585 0.1327 232.9052 0.1600 235.6946 0.3030 240.2671 0.8353 253.3563 0.4981 257.5220 0.8729 259.0274 3.5840 265.0535 0.4043 269.3375 8.5163 306.8948 3.0435 311.2062 1.6061 316.5132 0.4848 320.7017 8.0295 330.5161 0.0224 358.7085 2.1522 369.4048 5.8910 385.4489 2.9540 407.4345 5.3711 411.1352 6.1852 423.7693 0.7146 428.9003 5.5625 429.7793 2.3743 452.0966 1.3026 455.0988 0.8589 470.5140 0.6338 554.1066 0.7578 571.4625 0.8502 581.7782 1.1257 644.6608 29.7359 669.3330 4.4384 674.4202 2.4426 704.9487 3.2611 717.5033 0.8241 723.9763 0.8762 755.0258 17.1499 759.5862 25.5190 760.6219 15.1647 768.6856 5.2706 826.9713 2.2769 830.6482 3.4362 836.2095 1.6250 871.3945 13.4508 875.0030 2.8027 882.1424 30.4093 883.3692 0.0321 903.6366 7.3517 923.8157 3.4814 936.8267 5.2362 941.6587 8.3606 945.9663 2.3824 946.4641 4.9519 950.5020 4.1180 963.4641 3.7100 969.3183 2.1111 974.6005 0.4055 976.3081 5.8383 980.2904 1.1055 983.4194 5.5521 987.3408 1.4594 1024.6205 0.8627 1029.7092 216.0848 1030.7921 145.5103 1076.5180 10.9382 1083.4693 80.7596 1085.2767 22.0208 1155.5891 1.7975 1155.6509 1.0491 1163.0313 8.0158 1176.2841 202.7472 1178.6805 188.3158 1199.3110 5.7903 1206.5774 55.2674 1210.5881 64.5615 1210.8377 7.9237 1211.1186 44.5088 1213.9831 7.6201 1242.8748 324.1263 1251.3233 1720.1917 1260.9832 356.4841 1276.1410 358.5588 1291.2080 38.6962 1318.5851 29.5983 1325.0423 35.6108 1346.5462 2.4928 1348.1329 4.3325 1349.0108 10.2790 1355.1040 5.9188 1357.1448 0.4602 1393.4613 14.8740 1395.0067 7.8703 1400.8470 12.5871 1427.9991 22.1521 1429.8275 5.7298 1429.9522 0.9706 1432.4165 6.8628 1433.8188 25.8254 1434.3608 13.9775 1453.7192 2.1265 1454.8021 6.2375 1455.2080 7.4572 1497.0648 87.6168 1497.4289 76.4869 1510.0121 4.4161 1513.1965 1.9996 1519.5034 0.5047 1520.4636 0.3375 1520.8713 7.8312 1523.5174 0.5117 1525.1310 7.5080 1527.3409 7.7141 1534.4011 3.6590 1535.1054 5.7689 1535.2733 6.0324 1537.2382 5.1082 1542.1127 9.6393 1542.5118 11.8463 1545.9688 14.0638 1656.1110 184.6701 1657.3378 203.0715 1865.0005 712.0224 1868.0110 681.9156 1874.4371 116.1167 3034.8463 10.7449 3036.8935 3.3457 3041.5279 23.8943 3041.7250 23.2293 3043.3590 26.7312 3044.5302 9.6174 3045.8203 22.7506 3051.5956 14.7350 3052.0245 16.2398 3069.5500 28.9488 3088.8870 30.6003 3089.4134 23.5263 3102.6982 19.1829 3105.4371 10.2985 3106.4735 25.5642 3107.8409 25.0067 3111.1589 43.8603 3117.5327 7.2223 3120.7021 30.8131 3121.1405 30.2322 3122.4712 23.4641 3122.6656 56.7343 3123.3959 42.9447 3129.3685 30.7544 3133.2922 19.5039 3147.9546 15.5232 3150.4579 14.0290 3238.9307 0.1893 3239.5497 0.0325 3239.7529 0.0762 > 0.15167 GHz 0.09000 GHz 0.06684 GHz > Gaussian 09, Revision D.01 > Yvonne Niyonzima $$$$