NIST 06271502153D 1 1.00000 -1069.27745 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 67 67 0 0 0 0 0 0 0 0999 V2000 1.6146 -3.3998 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5031 -3.8646 -1.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4514 -2.7141 -1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 -3.6345 -3.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 -4.6222 -1.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1419 -2.4801 -2.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0117 -2.9695 -3.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1502 -1.8475 -2.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5704 -0.6788 -2.3665 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8254 -2.4054 -3.8321 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8991 -2.7022 4.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7051 -1.9579 3.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6519 0.2876 -1.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0397 1.2816 -2.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 2.3075 -2.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4944 3.3093 -3.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4196 4.3373 -2.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0243 5.3424 -3.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9502 6.3729 -2.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 7.3728 -3.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8850 -0.1701 -2.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0659 -0.9036 -2.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1453 -0.7508 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3351 -1.4957 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4233 -1.3543 1.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6152 -2.0975 2.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8328 -3.5801 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2294 -2.3778 -0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8521 -3.9916 -3.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0466 -4.4231 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6061 -5.7061 -1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5965 -4.3541 -2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 -2.8276 -4.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9354 -2.5826 5.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8470 -2.3295 3.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8476 -3.7766 4.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7743 -2.3287 4.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7662 -0.8920 3.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 0.8268 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1496 -0.2531 -1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5238 0.7155 -3.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 1.8052 -3.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3147 2.8558 -1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 1.7813 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0552 2.7605 -3.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 3.8359 -3.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8603 4.8823 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2308 3.8111 -1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 4.7979 -4.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2128 5.8683 -3.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3921 6.9173 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7622 5.8481 -2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1985 8.0975 -3.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1449 6.8623 -4.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7598 7.9349 -4.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9230 0.8943 -2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9589 -0.2603 -3.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9882 -0.5159 -2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0075 -1.9634 -2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2132 -1.1193 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 0.3173 -0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2685 -1.1290 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2701 -2.5617 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4913 -1.7240 1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4855 -0.2876 1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5476 -1.7279 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5540 -3.1642 1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 6 8 1 0 8 9 1 0 8 10 2 0 9 13 1 0 9 21 1 0 11 12 1 0 12 26 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 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 1 2 1 0 2 4 2 0 4 7 1 0 7 6 2 0 6 3 1 0 1 3 2 0 1 27 1 0 3 28 1 0 4 29 1 0 5 30 1 0 5 31 1 0 5 32 1 0 7 33 1 0 11 34 1 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 18 49 1 0 18 50 1 0 19 51 1 0 19 52 1 0 20 53 1 0 20 54 1 0 20 55 1 0 21 56 1 0 21 57 1 0 22 58 1 0 22 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 25 64 1 0 25 65 1 0 26 66 1 0 26 67 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. > 2015-06-27 > U308467 > B3LYP/6-31G* > 3.5191 debye > -1069.27745490 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 11.6426 0.0110 13.7085 0.0820 17.1605 0.1378 22.8993 0.2153 38.2419 0.2046 39.4811 0.0248 42.9448 1.1738 48.8294 0.0335 53.7239 0.1145 62.9626 0.1445 71.4199 0.6786 74.6365 1.0751 87.5434 0.9592 100.1623 0.4354 105.0478 0.1738 112.6905 0.1608 113.5681 0.1530 135.5322 0.0577 155.3355 0.1199 157.4048 0.0008 160.3969 0.0177 164.0239 0.1899 173.0449 0.2183 192.7296 1.8540 209.7084 0.2117 233.7747 1.3182 250.3004 0.0221 251.7396 0.8723 258.2919 0.0003 293.9409 0.6079 305.7474 3.0947 314.9240 3.7307 343.9102 0.6205 357.0440 5.8652 365.9786 0.3054 402.0331 5.2364 422.7060 1.0801 441.1629 2.6382 452.7184 1.4546 466.3941 4.8460 472.5679 1.8283 500.1652 1.0648 554.9457 4.9856 562.5515 1.7160 608.8031 12.9148 651.8575 1.0375 713.1302 2.9067 726.4735 8.0750 739.4011 5.1769 740.0370 4.7031 742.1238 0.1688 748.2319 0.6278 758.9975 2.2007 767.2497 11.2602 776.8620 11.7069 805.1630 0.4230 810.7677 2.7826 840.6443 1.1816 851.3681 19.8273 860.7314 4.3757 863.4490 1.0272 880.1271 2.1046 904.1495 3.9719 905.8466 1.7581 911.2928 4.1352 959.0858 0.5755 969.8821 4.0634 971.5523 1.7657 975.6572 1.0098 993.1258 0.5438 1001.2073 2.5833 1014.6183 0.8277 1018.9101 0.4271 1022.5448 2.2020 1037.5695 3.5281 1040.5217 8.0505 1046.2956 1.1154 1052.5095 0.0753 1057.4669 1.4426 1065.4667 0.6606 1070.7650 4.0782 1074.3879 1.0960 1074.5091 2.1670 1074.6886 11.5444 1080.6348 1.7986 1085.8891 4.6942 1128.9680 58.3757 1142.3760 14.4374 1148.5052 3.0832 1148.9240 3.2088 1153.1110 10.1029 1214.2822 17.7923 1218.4148 17.8658 1221.3582 1.4190 1236.4271 5.5196 1238.5377 10.8062 1243.1013 0.9354 1254.3611 2.7441 1263.8132 9.7595 1278.6605 32.0278 1285.8063 7.7458 1304.7945 1.6205 1310.9357 11.6880 1316.3508 57.2131 1325.8578 1.3281 1339.1169 21.8178 1342.8661 8.0895 1343.0536 2.3451 1344.9149 32.9218 1348.3950 3.1572 1350.2123 0.6556 1351.1957 1.3785 1354.4801 2.0499 1354.6349 0.8249 1355.3588 5.5973 1358.0004 12.7946 1376.6878 6.7527 1395.2161 16.0569 1408.3882 61.7382 1410.5027 34.7667 1421.8726 12.0247 1425.0783 7.0411 1425.7971 4.6355 1426.3377 0.5043 1428.3823 11.3342 1441.6043 1.0290 1441.7078 1.1823 1442.4487 0.2403 1447.1500 32.7719 1454.3234 71.7945 1502.1618 4.1017 1513.3344 0.6953 1513.8799 1.8945 1514.7170 1.1173 1515.0947 0.1818 1516.5452 6.0534 1516.9826 0.6960 1518.3110 1.9968 1520.9722 8.6141 1521.7463 7.7355 1522.1789 1.6301 1527.6648 11.1248 1529.7160 5.4223 1530.9397 1.8243 1531.3363 7.4694 1533.9719 7.4621 1539.6912 0.1299 1540.1107 2.4921 1544.7003 4.8217 1545.6626 4.4527 1560.1697 2.3269 1623.0993 3.7658 1670.8535 20.2500 1724.2182 243.0347 3007.7915 5.5575 3011.3594 3.2753 3011.5357 1.5938 3012.5384 0.7822 3013.6764 1.5883 3015.0369 0.1917 3020.4585 19.3514 3022.6222 11.3263 3027.6679 85.1946 3028.4949 96.3461 3031.1897 3.3596 3032.2937 0.2367 3032.7368 31.5430 3035.5091 28.4281 3037.1077 7.4960 3038.8250 13.8211 3041.2544 46.9516 3041.8966 42.8482 3042.1829 31.4589 3046.3147 0.8273 3048.3197 14.6838 3057.7676 28.8380 3060.6092 11.8170 3061.6319 3.5569 3066.6056 27.4933 3072.8406 10.5534 3073.4441 140.9825 3082.0235 125.2131 3098.2938 19.6525 3098.9705 33.9620 3105.9928 67.4432 3106.7624 67.6553 3110.2527 44.2408 3111.4527 44.8412 3114.8736 32.9962 3125.4268 15.9704 3151.0695 24.7763 3177.6294 13.7025 3179.5759 19.4878 3197.8653 13.7261 3214.2582 5.6226 > 0.15581 GHz 0.06587 GHz 0.05234 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$