NIST 07061519203D 1 1.00000 -4955.26989 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 62 61 0 0 0 0 0 0 0 0999 V2000 -7.2829 -2.9589 3.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9070 -2.2221 3.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4804 -4.0883 2.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5087 -3.4755 5.1752 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.2131 -2.0087 3.6921 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6427 -3.1133 4.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9569 -1.3439 4.9860 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7945 -1.5381 2.7951 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3672 -2.3096 4.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8826 -4.0417 5.0783 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4100 -3.7336 2.9432 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -3.0920 4.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4642 -2.0160 5.8519 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3283 -1.1599 3.8237 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7634 -2.6121 5.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2286 -4.3773 4.6652 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7890 -3.0693 2.9476 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2525 -1.1515 4.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2348 -3.4523 4.6684 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9876 -2.7699 6.3569 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 -0.5812 3.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2234 -0.3264 5.3239 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8313 -1.0414 5.6590 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6016 2.9876 -1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6323 2.6008 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0222 2.3493 -1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9826 2.6794 -2.3246 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7333 4.3334 -1.0773 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2894 1.0941 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1497 3.0575 1.1715 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 3.2715 -0.2578 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 0.7790 1.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 0.4125 0.3613 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6883 0.6679 -0.9586 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 -0.6527 1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3471 1.6731 1.4258 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0991 0.9009 2.5214 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 -1.3168 2.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6863 -0.6132 0.4834 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -1.5028 0.8309 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -1.4879 3.4687 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7888 -2.5312 2.2996 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9515 -0.5115 2.6767 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 0.6786 3.7157 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7669 2.1317 -4.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9429 3.3618 -3.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5119 1.6506 -4.2920 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6544 1.1693 -4.0996 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9738 2.4511 -5.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1366 3.0964 -1.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 4.1738 -3.6577 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0561 4.0277 -3.8997 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3325 4.3049 -1.4034 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2627 2.3622 -1.8213 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9295 1.0959 -1.6822 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4760 2.2811 0.0976 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7192 -5.1472 3.2150 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.7635 -4.4653 2.9132 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1583 -3.6589 1.6802 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2663 2.6666 -6.2079 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5551 1.4057 -6.6679 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2660 3.5328 -6.2974 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 1 5 1 0 2 6 1 0 2 7 1 0 2 8 1 0 3 57 1 0 3 58 1 0 3 59 1 0 6 9 1 0 6 10 1 0 6 11 1 0 9 12 1 0 9 13 1 0 9 14 1 0 12 15 1 0 12 16 1 0 12 17 1 0 15 18 1 0 15 19 1 0 15 20 1 0 18 21 1 0 18 22 1 0 18 23 1 0 21 38 1 0 21 43 1 0 21 44 1 0 24 25 1 0 24 26 1 0 24 27 1 0 24 28 1 0 25 29 1 0 25 30 1 0 25 31 1 0 26 50 1 0 26 55 1 0 26 56 1 0 29 32 1 0 29 33 1 0 29 34 1 0 32 35 1 0 32 36 1 0 32 37 1 0 35 38 1 0 35 39 1 0 35 40 1 0 38 41 1 0 38 42 1 0 45 46 1 0 45 47 1 0 45 48 1 0 45 49 1 0 46 50 1 0 46 51 1 0 46 52 1 0 49 60 1 0 49 61 1 0 49 62 1 0 50 53 1 0 50 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. > 2015-07-06 > 37589-57-4 > B3LYP/6-31G* > 0.2540 debye > -4955.26989344 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 3.1991 0.0006 4.6330 0.0009 14.7748 0.0036 16.6699 0.0010 22.1536 0.0010 26.9862 0.0046 30.2615 0.0151 32.8726 0.0062 40.9070 0.0507 44.1812 0.0037 50.2342 0.0137 58.1307 0.0118 61.4286 0.0028 63.2481 0.0133 64.4658 0.0334 69.0184 0.0194 77.2530 0.0017 80.9413 0.1789 89.8056 0.1286 93.4327 0.1047 99.3521 0.1417 102.6872 0.2003 110.5591 0.3682 122.5718 0.3531 128.2742 0.1232 132.9308 1.3703 134.8399 1.5066 151.7093 0.7319 162.0749 0.4031 171.0959 0.0124 172.3050 1.8260 177.1570 2.0767 185.6602 0.3024 193.2619 4.4673 205.5419 2.8290 208.1429 1.6799 210.7784 0.8581 216.8896 9.5196 217.3903 6.1020 218.1093 1.6960 220.0266 1.4807 224.0156 0.7554 236.9396 0.2139 239.4659 7.9102 246.2948 1.0202 252.4100 2.3420 253.7620 1.0320 255.8195 0.0094 257.6439 2.1303 260.3588 3.1662 262.1747 1.7041 270.2705 0.2849 273.5263 1.1438 277.1068 0.1952 283.4164 10.2645 288.7586 1.7664 294.9893 5.6097 297.8560 1.1065 303.1910 1.2830 304.4348 0.4703 306.7480 1.2029 311.9817 0.7981 315.4646 0.2600 316.3437 0.3198 318.9331 1.2438 320.3865 0.5213 324.1136 0.3069 327.4933 0.4838 333.0040 0.6413 337.2197 0.3569 347.8460 0.8489 353.3774 0.2615 355.3705 0.0196 357.8588 0.7655 361.7641 0.6159 367.3136 0.3955 368.3851 0.0828 373.3137 0.8605 375.4931 0.7214 376.4564 0.2324 377.6706 0.0870 378.9405 1.0429 394.2603 2.3340 407.0641 4.1400 425.8122 1.8469 432.6415 0.8458 452.4837 4.8292 457.6171 8.8245 475.1649 3.0151 498.3145 17.7965 509.1322 11.8782 511.2711 0.4336 520.3365 8.6323 522.7723 24.0167 528.0825 5.4677 532.3294 2.4709 549.3866 60.4450 556.7775 18.8983 563.8446 8.9667 568.3736 13.4373 576.7574 3.1394 585.5834 9.0418 586.9592 0.4266 588.8537 21.6374 604.6860 10.2794 612.1415 8.6303 614.7172 31.9082 620.9761 2.1163 632.7382 24.9412 640.2488 26.7782 647.5903 0.1742 658.5079 30.0097 664.0514 20.6575 673.0795 7.6629 684.0794 5.3180 688.0023 1.9458 712.8196 0.2865 713.4144 4.7163 730.4896 302.5545 738.5840 180.6848 746.7334 130.9557 762.8877 60.6178 847.1442 33.8066 862.3381 294.9904 905.6317 74.7759 935.2900 6.6219 979.8870 31.8646 1005.5754 148.8999 1044.7184 29.7302 1054.4356 22.9129 1098.5240 10.6040 1136.1898 57.4806 1145.5523 22.7127 1147.4402 261.2166 1151.0495 186.3531 1152.1256 11.3420 1155.6904 14.5564 1161.4019 69.9662 1165.7689 54.7066 1182.0304 39.5898 1185.3402 17.2280 1189.3192 31.4574 1190.7118 22.6973 1195.4381 13.2901 1198.7825 72.5157 1199.7280 17.1569 1202.6401 50.1304 1204.6489 5.2406 1206.6181 49.4204 1211.2740 115.3501 1212.7062 14.9412 1219.0029 159.5118 1220.8055 57.0203 1225.7596 49.1747 1227.5114 55.5868 1230.6607 51.6323 1233.3656 83.1259 1236.0290 133.9169 1242.9257 37.6127 1247.9114 448.5513 1256.8937 38.2113 1258.4385 748.5744 1260.9203 251.6667 1264.8642 43.7509 1270.8298 559.9568 1273.7824 504.1375 1277.5794 89.6155 1287.1296 67.9245 1290.6183 115.3231 1296.6384 67.2373 1298.8933 11.9088 1307.2767 12.8952 1311.1772 47.6745 1313.6086 9.6842 1321.3582 11.2872 1322.1239 2.1147 1354.9473 0.3638 1355.8434 2.3133 1364.5550 57.4471 1368.0982 52.9608 > 0.09621 GHz 0.01204 GHz 0.01147 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$