NIST 07241522573D 1 1.00000 -1425.05222 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 71 72 0 0 0 0 0 0 0 0999 V2000 5.8589 0.7911 -2.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6152 0.7769 -1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 0.8645 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6075 0.9784 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8391 1.0009 -1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4803 0.9029 -2.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4442 1.1272 -0.8666 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7666 1.1370 -1.9318 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3687 1.2730 -1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 1.2629 -2.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7847 1.3937 -2.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4231 1.5399 -1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6415 1.5496 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 1.4173 -0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9183 1.6825 -1.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6292 1.8625 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1473 2.0008 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8448 2.1922 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3652 2.3308 0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5484 1.6564 -2.6342 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9783 0.6170 -1.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9527 0.9869 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3121 0.7016 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4736 1.0889 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8405 0.8436 -0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7440 1.4685 0.5944 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0199 1.2344 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3872 1.0212 -0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5706 1.4165 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9356 1.2221 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1214 1.6198 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4849 1.4355 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6643 1.8344 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3790 0.7129 -3.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5806 0.8591 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0927 1.0529 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8808 0.9186 -3.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1063 1.1513 -3.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3970 1.3875 -3.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1144 1.6621 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3476 1.4245 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3751 1.0100 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2045 2.7442 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3761 2.8457 -1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5478 1.1130 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6095 1.3427 1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4374 3.0834 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8384 2.4672 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6327 3.1927 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8061 1.4396 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3467 -0.3651 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3696 1.2353 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3761 2.1461 0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3977 0.5253 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9308 -0.2172 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9013 1.4091 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9183 2.2901 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9721 0.6560 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4894 -0.0345 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4297 1.5996 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4616 2.4689 0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5367 0.8301 1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0452 0.1699 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9667 1.8087 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0094 2.6703 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0960 1.0289 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5972 0.3860 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5102 2.0273 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6221 1.6929 0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5981 2.8885 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6873 1.2344 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 5 7 1 0 7 8 2 0 8 9 1 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 15 20 2 0 2 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 22 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 9 14 2 0 1 34 1 0 3 35 1 0 4 36 1 0 6 37 1 0 10 38 1 0 11 39 1 0 13 40 1 0 14 41 1 0 16 42 1 0 16 43 1 0 17 44 1 0 17 45 1 0 18 46 1 0 18 47 1 0 19 48 1 0 19 49 1 0 19 50 1 0 23 51 1 0 23 52 1 0 24 53 1 0 24 54 1 0 25 55 1 0 25 56 1 0 27 57 1 0 27 58 1 0 28 59 1 0 28 60 1 0 29 61 1 0 29 62 1 0 30 63 1 0 30 64 1 0 31 65 1 0 31 66 1 0 32 67 1 0 32 68 1 0 33 69 1 0 33 70 1 0 33 71 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. > 2015-07-24 > 120103-04-0 > B3LYP/6-31G* > 3.6324 debye > -1425.05221550 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 5.9145 0.2659 9.8700 0.0404 15.6357 2.1658 19.2165 0.0617 25.5570 0.0795 29.9044 0.4641 29.9668 0.4465 33.9041 0.0346 43.2032 0.1016 54.4977 0.4648 56.8818 0.0558 59.9810 0.4927 68.5373 0.0882 78.5143 0.8969 83.1272 1.6588 87.0756 0.3301 98.9346 0.2901 104.7396 0.3066 119.2718 0.0245 122.5502 0.2124 137.2266 0.5461 138.8987 1.1295 162.3074 0.1747 162.7042 0.3404 164.1918 0.9974 167.9044 0.0956 177.9475 1.4405 207.4056 1.4649 224.3675 2.0689 241.1578 0.1073 241.7900 0.0245 247.4443 0.0031 271.2552 2.3529 296.2176 4.8171 318.1030 5.9792 320.0476 2.9321 348.7417 2.8766 363.8525 17.9109 375.3333 0.2494 398.9578 0.6486 413.0682 0.2080 422.4998 0.0045 433.5428 0.1370 446.5802 3.5445 478.1578 0.7617 495.9022 25.1447 501.2178 0.9031 505.3947 4.6966 544.1420 7.9753 548.8710 4.9545 566.9228 1.2917 579.7237 4.7511 593.1962 12.4262 639.8727 1.4826 650.8922 5.2932 676.9350 4.2466 722.6948 3.8796 734.9446 15.5399 737.4975 2.6965 738.5108 3.8872 742.2775 17.3175 745.0708 3.1211 753.1195 2.8711 767.2459 0.2382 776.2217 12.5829 807.4029 7.4439 808.5097 3.6804 815.4765 3.9168 844.3109 0.8323 859.4283 1.2618 862.2050 1.7973 863.5551 0.5013 873.0463 23.8817 885.8923 54.2154 905.1869 2.1287 919.3806 6.9646 927.9761 1.6826 937.3642 18.0032 943.5710 1.6678 950.3837 0.0564 979.3303 0.1023 991.6180 0.1616 992.9980 109.3298 993.2127 1.0706 994.2378 0.1048 996.6711 2.2541 1006.8911 0.0724 1014.9633 0.4379 1030.2558 10.2511 1031.8067 2.7066 1036.1479 9.0763 1048.2733 16.5930 1053.3186 0.6663 1059.2028 0.4904 1068.8802 14.0849 1073.9013 0.6298 1076.1547 7.4646 1076.4741 4.1285 1098.1072 13.5175 1124.2337 0.0322 1133.2086 4.8814 1135.3445 7.4818 1138.7746 14.1763 1146.8736 180.4461 1147.7035 94.4216 1158.4063 963.6887 1169.1584 35.6325 1182.8344 29.8411 1218.2279 120.5044 1224.5713 0.2163 1227.2209 264.6706 1240.6025 544.7998 1243.6813 8.9912 1248.3439 0.1861 1252.5399 0.0429 1272.4956 174.4965 1282.5317 50.8518 1286.7517 1.9829 1310.8623 61.3927 1317.5337 1.9306 1320.7325 32.4310 1327.5477 0.1146 1330.2602 2.1302 1335.5693 0.2725 1335.8163 4.1975 1341.3980 0.1072 1342.8564 0.2263 1344.9662 0.3037 1352.9253 0.3354 1354.3872 0.3945 1357.5519 45.1981 1365.3877 6.5438 1372.0618 36.5608 1390.7311 111.9432 1391.2705 5.2542 1414.5865 34.4822 1424.0169 5.4491 1426.5181 3.7963 1427.4355 3.9296 1430.5996 14.7630 1440.8759 2.3281 1442.8657 1.0249 1452.2131 18.3769 1461.6048 47.7885 1488.2841 14.3258 1488.4551 4.8960 1513.1097 0.6737 1513.8203 0.0398 1513.9580 3.1131 1516.2392 0.5245 1517.4503 0.1734 1519.1487 0.1533 1521.2589 2.8519 1524.4819 0.1530 1527.8068 5.8526 1527.9534 0.4660 1529.8776 5.7611 1535.1582 3.0392 1540.0801 4.5829 1541.2156 0.3307 1543.6237 48.5802 1545.3638 5.1810 1553.7994 163.7978 1620.0486 0.2378 1630.7501 41.0338 1660.3263 3.2972 1661.9654 136.6170 1769.6536 202.6440 1839.0557 195.3779 3010.3517 0.0179 3011.5392 0.4162 3013.0393 5.3077 3014.6154 1.4417 3018.9145 9.2345 3019.1633 0.0107 3023.2030 39.8463 3025.8300 16.5389 3029.6938 173.0818 3031.3783 0.0536 3033.4399 1.1541 3037.3638 1.1474 3041.5241 45.2031 3042.9786 31.1265 3043.7609 5.7379 3044.9560 1.0983 3047.5014 17.5275 3049.9148 1.7480 3055.6595 38.2693 3056.1476 37.6093 3056.6244 5.2387 3066.9214 0.0559 3071.9042 12.5728 3076.8826 155.0684 3094.6610 15.9017 3098.8822 61.7124 3105.9262 70.7564 3110.0366 72.6057 3110.7371 45.8800 3112.7488 42.3263 3208.4537 16.6595 3211.6376 0.8165 3213.4300 9.7414 3215.9861 1.5395 3230.4435 3.1175 3236.4732 2.8558 3239.0994 3.1364 3284.8651 0.3803 > 0.81549 GHz 0.01537 GHz 0.01515 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$