NIST 07141514473D 1 1.00000 -1914.67241 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 76 75 0 0 0 0 0 0 0 0999 V2000 0.9192 0.9868 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 0.1734 -0.4738 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7706 -1.2074 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3453 2.4538 -0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0801 -1.9521 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7825 -3.3348 -0.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9218 -4.1492 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -5.5963 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5861 -6.4178 0.2074 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2763 -7.7976 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 -8.5621 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2571 -9.9401 0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3837 -10.7782 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8863 -12.2161 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0081 -13.0640 0.7167 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6703 -14.4371 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9590 -15.2344 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6107 -16.6050 0.8012 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7253 -17.4709 0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1967 -18.8965 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3071 -19.7703 0.8922 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9438 -21.1346 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2273 -21.9519 0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8403 -23.3215 0.7683 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8727 -24.2631 0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6112 -24.6363 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4662 -23.5196 -0.6853 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 2.7025 -1.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1086 3.3607 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3866 -23.5505 -1.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0270 -22.5780 -1.9547 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6349 -24.8964 -2.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0873 -25.8333 -1.5279 F 0 0 0 0 0 0 0 0 0 0 0 0 12.4980 -25.3639 -2.9526 F 0 0 0 0 0 0 0 0 0 0 0 0 14.5409 -24.7397 -3.3519 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3956 0.6980 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 0.8345 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0719 -1.4397 0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 -1.5454 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8888 2.6719 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 -1.7175 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 -1.6230 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6608 -3.9973 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4171 -3.9180 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7115 -5.7473 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9547 -5.8242 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -8.0387 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8122 -8.1077 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2838 -8.3203 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0400 -8.2588 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1197 -10.6205 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8891 -10.5778 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 -12.3759 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3707 -12.4073 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 -14.6909 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1692 -14.7058 -0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6443 -14.9805 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4623 -14.9731 1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4308 -17.2988 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2737 -17.3154 1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5024 -19.0752 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6338 -19.0402 -0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3039 -21.4201 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3827 -21.3487 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8700 -21.6639 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7800 -21.7574 1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5931 -23.9225 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3933 -25.1768 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2191 -25.5296 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8969 -24.8212 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6434 3.7411 -1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1638 2.0439 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7826 2.5138 -2.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4012 4.4164 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5492 3.2117 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4787 3.1640 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 4 28 1 0 4 29 1 0 27 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 1 36 1 0 1 37 1 0 3 38 1 0 3 39 1 0 4 40 1 0 5 41 1 0 5 42 1 0 7 43 1 0 7 44 1 0 8 45 1 0 8 46 1 0 10 47 1 0 10 48 1 0 11 49 1 0 11 50 1 0 13 51 1 0 13 52 1 0 14 53 1 0 14 54 1 0 16 55 1 0 16 56 1 0 17 57 1 0 17 58 1 0 19 59 1 0 19 60 1 0 20 61 1 0 20 62 1 0 22 63 1 0 22 64 1 0 23 65 1 0 23 66 1 0 25 67 1 0 25 68 1 0 26 69 1 0 26 70 1 0 28 71 1 0 28 72 1 0 28 73 1 0 29 74 1 0 29 75 1 0 29 76 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 > R187836 > B3LYP/6-31G* > 3.2310 debye > -1914.67240601 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 4.4232 0.0329 8.3923 0.0533 9.2610 0.3832 13.4695 0.0267 15.3223 0.0283 16.2699 0.2741 22.9727 0.0878 23.6952 0.2212 28.7620 0.1247 36.9282 0.1808 41.1111 0.0078 46.8884 0.2580 52.2067 0.5665 59.5693 0.0776 66.6949 0.2210 71.1206 1.0053 73.6498 0.1744 76.9270 0.5695 79.6703 0.0624 88.0149 0.0878 94.7121 0.3882 98.2513 0.0378 104.8845 0.2447 112.5557 0.0394 123.1411 0.0375 123.8824 0.1959 127.5316 1.0419 129.9794 0.3200 140.6675 0.3762 147.9385 0.3684 149.4261 0.3667 156.9698 2.6317 164.1257 13.8394 165.7128 17.9462 169.1739 0.5176 169.8114 19.9033 181.7190 2.1395 197.6498 3.0744 224.3348 0.9158 227.7598 7.8772 237.4019 5.1808 249.3177 0.1446 256.5001 2.4708 272.8553 7.3704 279.3976 0.9643 303.0184 2.4797 330.4159 0.4668 342.6660 1.2447 376.0794 0.7339 385.1566 1.0882 389.4322 2.3899 421.2949 1.0646 423.1062 2.4704 444.2700 3.8252 460.1500 0.3575 474.9747 0.1350 497.0296 0.8244 510.8943 3.6427 515.4305 3.9270 522.4625 4.5558 544.0456 1.2961 554.8525 4.7996 564.5118 9.8000 584.8451 0.2409 618.5347 8.9093 630.9643 27.8942 754.7445 15.8663 764.0876 7.9690 835.7896 0.1401 837.5969 0.1579 839.2054 0.6136 840.5803 0.2712 844.5514 0.2118 848.3052 0.4504 851.3787 0.2459 854.1120 2.0883 896.6676 20.2240 935.4686 6.6876 939.2320 21.0615 944.1451 1.4256 971.0626 3.7323 983.5493 3.5298 1000.4578 183.8396 1008.3252 6.5071 1018.1303 11.6083 1028.9279 10.2086 1041.3446 1.3227 1049.7940 6.8537 1056.4988 1.6508 1060.6882 3.7494 1062.0737 3.7952 1064.7081 47.6656 1075.3546 2.7112 1092.6790 1.4146 1112.2344 2.3814 1129.8302 8.9636 1144.6028 2.4430 1157.6655 301.8016 1160.0541 236.3857 1161.1136 18.5644 1165.0929 5.9337 1167.6954 88.6262 1169.6846 46.1406 1171.9012 7.5768 1173.2005 26.1684 1176.0602 0.0411 1176.9090 146.4627 1180.2910 54.2538 1180.8092 85.2163 1183.1830 194.8070 1185.4760 1306.0455 1187.0506 137.1210 1188.5900 151.4370 1189.8037 10.7268 1191.6381 51.8513 1194.3361 1.3365 1200.6578 2.0468 1207.7969 4.7587 1212.9518 0.3628 1235.1339 0.1283 1238.9279 0.6853 1243.9422 0.7998 1249.0150 0.5096 1252.7592 5.2197 1255.9606 1.0688 1258.4275 44.0632 1269.6011 396.4466 1288.4040 37.0783 1290.8051 2.9002 1307.5684 0.0180 1308.4017 0.0113 1308.6363 0.0080 1308.9724 0.0583 1310.1736 0.0163 1310.3168 2.4437 1310.5960 0.0124 1340.1086 182.3679 1342.0510 70.8501 1345.6336 34.1616 1351.8790 0.6080 1360.4304 10.9145 1367.2259 125.6755 1371.1204 5.1353 1381.4857 8.0639 1391.5465 0.3611 1393.5024 1.8200 1401.7865 24.8334 1426.2471 2.9278 1427.7370 3.2442 1432.3943 6.5636 1439.2655 13.2217 1444.1499 7.0902 1449.3350 2.4396 1458.0438 6.6168 1468.8661 0.9918 1479.4483 1.8856 1488.1456 0.2515 1495.0086 0.3742 1499.8007 0.0697 1506.4032 5.4511 1519.8573 2.7767 1520.7375 6.8510 1521.9562 1.0002 1533.7584 5.7200 1539.5720 1.2340 1541.5628 0.0498 1542.8305 0.6313 1543.7182 11.2605 1545.1142 1.2454 1547.6210 6.3633 1550.3843 0.2291 1552.9411 57.6884 1560.0956 12.1933 1563.8040 3.0838 1565.9288 0.0327 1567.6017 0.4272 1568.9897 0.0147 1570.0335 0.1823 1570.6840 0.0050 1571.2122 0.0552 1871.1928 287.8523 2961.3101 37.4698 2988.1326 7.4936 2988.3431 3.7218 2988.8282 3.4572 2989.8118 6.6923 2991.0354 12.4958 2991.4766 16.4714 2991.8408 90.4986 2993.4883 56.4953 2999.3993 15.8256 2999.6874 5.8973 3000.3824 0.7674 3001.8127 29.8458 3003.0552 5.5385 3004.0466 386.3999 3013.9134 0.8775 3016.0558 0.0130 3016.1970 23.3285 3016.3424 1.6732 3017.0345 0.5669 3017.6942 0.4142 3017.9158 0.8630 3022.8900 21.7848 3029.6217 78.9283 3034.2033 13.0766 3038.7741 22.7003 3040.8877 96.7629 3042.2930 40.8554 3042.8716 89.5526 3043.0728 116.1016 3043.5575 115.3107 3043.7965 160.1160 3044.1542 62.8314 3081.4409 10.4582 3094.5209 35.4661 3098.0775 37.8168 3100.1135 13.5062 3105.2862 62.7478 3115.0768 42.9340 3137.8014 24.4577 3156.8684 14.2704 > 0.37490 GHz 0.00866 GHz 0.00851 GHz > Gaussian 09, Revision D.01 > Yvonne Niyonzima $$$$