NIST 06181211513D 1 1.00000 -1157.32508 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 88 87 0 0 0 0 0 0 0 0999 V2000 0.9533 0.1291 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -0.9008 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 -0.9734 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6194 -2.0131 1.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1508 -2.0824 1.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6818 -3.1223 2.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2134 -3.1898 3.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7469 -4.2296 4.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2787 -4.2960 4.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8134 -5.3356 5.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3452 -5.4010 5.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8806 -6.4406 6.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4122 -6.5056 6.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9379 -7.5471 7.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4129 0.2004 -0.1374 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9527 1.1440 -1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4828 1.1509 -1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 2.1617 -2.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6219 2.1677 -2.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2210 3.1801 -3.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7551 3.1908 -3.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3463 4.2027 -4.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8802 4.2174 -4.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4649 5.2292 -5.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9986 5.2469 -5.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5787 6.2590 -6.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1121 6.2786 -6.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6902 7.2909 -7.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2219 7.3038 -7.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5412 -0.0985 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5701 1.1241 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -0.6554 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -1.8931 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4875 -1.2018 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 0.0166 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2261 -1.7858 2.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 -3.0041 1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 -2.3075 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5485 -1.0912 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2907 -2.8971 3.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 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-2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8508 0.1425 -1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8243 1.3637 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7236 3.1699 -1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7220 1.9482 -3.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9879 1.1600 -2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9899 2.3839 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8545 4.1874 -2.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8485 2.9640 -4.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1226 2.1836 -3.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1292 3.4100 -2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9783 5.2095 -3.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9692 3.9835 -5.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2491 3.2107 -4.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2586 4.4390 -3.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0957 6.2356 -4.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0843 5.0077 -6.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3684 4.2407 -5.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3802 5.4698 -4.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2088 7.2650 -5.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1955 6.0362 -7.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4833 5.2731 -6.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4968 6.5022 -5.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3205 8.2959 -6.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3060 7.0678 -8.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6358 7.5585 -6.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6027 8.0363 -7.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6211 6.3214 -7.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 15 16 1 0 0 0 0 15 59 1 0 0 0 0 16 17 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 17 18 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 18 19 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 19 20 1 0 0 0 0 19 66 1 0 0 0 0 19 67 1 0 0 0 0 20 21 1 0 0 0 0 20 68 1 0 0 0 0 20 69 1 0 0 0 0 21 22 1 0 0 0 0 21 70 1 0 0 0 0 21 71 1 0 0 0 0 22 23 1 0 0 0 0 22 72 1 0 0 0 0 22 73 1 0 0 0 0 23 24 1 0 0 0 0 23 74 1 0 0 0 0 23 75 1 0 0 0 0 24 25 1 0 0 0 0 24 76 1 0 0 0 0 24 77 1 0 0 0 0 25 26 1 0 0 0 0 25 78 1 0 0 0 0 25 79 1 0 0 0 0 26 27 1 0 0 0 0 26 80 1 0 0 0 0 26 81 1 0 0 0 0 27 28 1 0 0 0 0 27 82 1 0 0 0 0 27 83 1 0 0 0 0 28 29 1 0 0 0 0 28 84 1 0 0 0 0 28 85 1 0 0 0 0 29 86 1 0 0 0 0 29 87 1 0 0 0 0 29 88 1 0 0 0 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. > 2012-06-18 > 17361-44-3 > B3LYP/6-31G* > 0.8405 debye > -1157.32507747 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 8.7801 0.0004 13.4776 0.0069 14.6790 0.0093 19.7883 0.0005 23.8719 0.0049 36.2197 0.0023 36.9978 0.0289 51.9129 0.0153 56.1477 0.0116 58.0036 0.0018 63.1523 0.3064 69.7596 0.0411 75.6610 0.0813 79.5608 0.0169 84.8922 0.0521 86.1853 0.2799 88.7440 0.0955 101.0293 0.0251 108.3128 0.2576 114.7137 0.0633 115.3756 0.2678 123.6410 0.0155 129.6195 0.0986 142.4963 0.4825 143.6653 0.3622 148.4889 0.0412 153.7828 0.0184 155.0984 0.1439 156.7487 0.0013 166.5298 0.9150 167.9281 0.3403 173.5220 0.0106 174.6104 0.0638 177.3629 0.7432 184.7984 0.9308 187.0123 0.1331 224.2358 0.1679 235.6201 0.0507 255.1213 0.0009 258.6855 0.0010 266.8195 0.0098 302.1108 0.2312 307.7205 0.1536 352.5513 0.0307 366.8004 0.1280 393.2418 0.4392 419.9724 0.0633 436.6433 0.0234 458.6684 0.2071 481.3978 0.3125 497.4865 0.4533 509.7405 0.0665 516.1954 0.3111 535.4638 0.8899 544.9423 0.9200 740.6658 0.7674 740.9400 0.7462 741.0261 5.2600 741.3197 5.3812 742.4974 4.1447 742.7971 2.1753 748.4109 0.0653 748.6608 0.0380 761.0421 0.0162 761.6203 1.2423 782.1137 0.0103 783.9581 0.2921 805.6432 60.5808 813.0365 0.3914 819.2269 10.7526 852.0721 0.2522 858.2603 3.2676 898.1010 0.4230 904.2358 1.0544 905.1591 1.5448 905.3943 1.4855 946.8961 0.6932 952.2644 1.8346 984.8152 0.0787 985.8597 0.2768 990.9232 0.6131 993.1701 0.1495 995.0599 0.6582 999.6668 0.5524 1008.6022 0.0355 1016.0911 0.0525 1019.3771 0.1286 1031.9710 0.6018 1036.9860 0.5985 1039.0539 0.9194 1044.2535 0.1929 1044.9141 0.4433 1055.2294 0.1245 1061.7135 0.5742 1063.2732 0.1782 1068.5576 0.8748 1071.6714 0.0460 1072.5809 0.0559 1073.1556 0.3151 1073.5247 0.2300 1074.6309 0.1539 1075.1542 0.0691 1075.8014 0.0701 1076.3637 0.2018 1076.9412 0.0762 1077.7284 0.1748 1091.5248 1.1877 1112.0615 0.3767 1138.6993 0.3666 1147.8985 7.2653 1153.2677 0.1388 1156.7445 1.7679 1157.3085 81.4203 1221.3411 0.6475 1223.8560 0.0438 1229.9305 2.6569 1230.8513 6.9089 1236.7667 0.0508 1241.3022 1.3287 1251.9268 1.4261 1256.5940 0.4792 1263.3573 0.1913 1265.7857 0.7474 1276.7248 0.8908 1284.0939 2.6805 1290.6439 0.1570 1291.5211 2.4137 1301.2235 0.3923 1311.1632 0.4437 1315.7926 0.9803 1317.7000 0.3494 1323.6707 0.4286 1332.1901 0.9409 1338.7702 0.2130 1339.5631 0.4605 1340.6912 0.6301 1341.3434 6.2328 1344.2669 1.0140 1344.6357 0.8403 1347.5033 0.2976 1347.7430 0.7263 1349.1301 0.6261 1353.6167 0.0813 1354.3102 0.0800 1355.5375 0.3953 1356.2324 0.0772 1360.9720 0.0326 1361.5166 0.0030 1361.5310 0.0571 1361.7807 0.1166 1366.3680 1.3721 1373.0271 0.0656 1389.2299 10.7708 1396.3510 0.2387 1406.9462 2.6319 1414.1350 0.1702 1420.3074 9.0092 1424.9954 0.6323 1425.6871 0.1651 1426.3095 0.0671 1427.4003 1.3634 1428.4346 0.1772 1429.0898 0.4235 1429.5153 1.0782 1430.3075 1.7412 1441.8328 0.9617 1442.2188 0.9527 1451.8041 0.0141 1512.3968 42.5291 1513.4666 0.0078 1513.6073 0.0645 1513.6154 0.6571 1513.7217 1.1187 1515.4245 0.3545 1515.6030 0.0936 1515.9042 0.2761 1515.9596 0.7265 1518.0057 0.0207 1518.0548 0.0585 1518.3930 0.0665 1518.6593 0.0247 1521.2813 2.0478 1521.9117 0.2848 1525.6344 0.3388 1526.2889 0.0285 1530.6450 2.7507 1530.8570 5.9558 1531.1510 5.2601 1531.4563 0.8679 1535.7384 0.4633 1536.6799 0.0066 1540.4207 2.9089 1541.4006 1.7044 1544.3497 0.5614 1545.1996 0.0347 1547.2661 1.9766 1547.7721 10.4645 1549.1662 3.0153 1558.2737 0.2080 2909.3750 19.2498 2916.1413 142.8847 3009.9027 0.5055 3009.9549 0.5531 3010.0472 0.0680 3010.1097 0.1552 3010.9824 0.6878 3011.3242 1.1679 3011.4675 0.0227 3011.4775 0.2204 3012.5378 0.9163 3012.8558 5.5722 3013.3671 2.0260 3013.4824 1.5280 3014.5053 0.2356 3014.7575 0.6667 3016.0713 0.0777 3016.1799 0.2681 3020.0619 2.2752 3020.1700 12.0127 3024.2436 0.3689 3024.3392 2.9841 3027.6762 0.5386 3027.7710 58.0433 3029.7330 13.5132 3029.7865 575.6355 3030.6690 2.9357 3030.8179 1.2239 3030.9886 5.0879 3031.1301 3.8658 3032.2537 1.8390 3032.3429 3.4239 3034.8272 0.0080 3034.8908 1.4158 3038.7343 0.0784 3039.0058 0.1442 3041.0287 0.9279 3041.2308 44.5020 3041.5450 44.1607 3044.2564 16.4999 3044.5693 0.1201 3045.2651 86.3868 3051.6326 1.3288 3051.8388 1.2752 3059.0539 0.3715 3059.2131 0.3626 3066.0853 5.6750 3066.1574 8.5799 3072.3712 0.6738 3072.4014 5.4309 3077.5523 78.6468 3077.6352 222.7377 3081.6656 0.2552 3082.1550 460.6882 3105.9714 70.4929 3106.4232 70.4590 3110.1933 45.8568 3110.4399 45.9352 3460.3701 2.4614 > 2.79027 GHz 0.01076 GHz 0.01074 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$