NIST 06241417063D 1 1.00000 -864.70785 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 40 40 0 0 0 0 0 0 0 0999 V2000 6.0210 1.5940 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0292 0.2470 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8480 2.1693 -1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8795 -0.5275 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 1.3870 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7357 3.6305 -1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 0.0317 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4498 -0.8129 -0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8096 4.2494 -1.9470 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 4.2729 -1.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3225 3.9302 -9.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6738 2.4972 -8.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4294 1.5985 -8.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7271 3.6543 -2.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1498 3.6217 -4.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1341 3.0448 -5.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6045 3.0133 -6.5791 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2522 2.6585 -5.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4500 2.4718 -7.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9090 2.2028 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9332 -0.1975 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8982 -1.5778 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 1.8626 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -1.4209 -1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3187 -1.5039 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5515 -0.1916 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5977 5.2305 -2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2205 4.5544 -9.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8228 3.9335 -10.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 4.4001 -8.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3653 2.0777 -9.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6935 0.5673 -8.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9219 1.5772 -9.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7161 1.9648 -8.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6610 4.2246 -2.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9783 2.6420 -2.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2301 3.0241 -4.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8637 4.6276 -4.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7386 1.4529 -7.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3627 3.0749 -7.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 6 9 1 0 6 10 2 0 7 8 1 0 9 14 1 0 11 12 1 0 12 13 1 0 12 19 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 17 19 1 0 1 2 1 0 2 4 2 0 4 7 1 0 7 5 2 0 5 3 1 0 1 3 2 0 1 20 1 0 2 21 1 0 4 22 1 0 5 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 11 28 1 0 11 29 1 0 11 30 1 0 12 31 1 0 13 32 1 0 13 33 1 0 13 34 1 0 14 35 1 0 14 36 1 0 15 37 1 0 15 38 1 0 19 39 1 0 19 40 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. > 2014-06-24 > U321626 > B3LYP/6-31G* > 3.4886 debye > -864.707852356 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 11.2867 0.1534 19.9461 0.3204 30.8919 0.4517 36.8079 0.4257 40.6610 0.6929 43.5684 1.0266 59.6766 1.4726 86.8112 1.0908 99.5830 1.5969 128.1398 3.4600 168.9760 0.1047 177.8650 0.5469 185.9991 4.4621 215.2589 0.5593 224.4077 0.3505 241.2809 1.6267 256.9517 0.9345 264.5597 9.8642 329.8208 2.7172 359.2808 0.4145 380.1437 0.3260 381.7959 6.3956 386.7871 4.1557 435.5179 7.1776 444.4239 1.1367 482.8169 4.7509 525.5561 5.1125 578.5006 0.8262 579.8411 6.1800 581.8500 3.9527 607.1942 45.8236 685.4904 30.9226 707.8008 2.9277 726.7932 11.2734 741.2964 4.5390 779.0092 93.4965 798.5522 28.5954 812.7962 0.8994 822.8446 13.2567 889.3857 5.2193 918.1095 1.7634 927.2121 0.1538 940.8937 25.7557 942.1843 6.6883 957.9082 5.8051 964.5658 1.5095 980.6063 0.0461 985.4248 1.1671 1015.6127 5.4951 1019.1305 25.0441 1020.5578 5.2007 1048.9091 4.7724 1069.8408 11.8096 1076.9433 7.5868 1118.5393 12.0572 1128.1708 10.3392 1142.2740 6.2735 1161.9644 57.6540 1178.9029 0.1099 1205.6129 14.1326 1211.8209 344.2612 1222.6311 13.0496 1231.4944 143.2133 1249.3410 2.0311 1283.7734 1.9260 1330.5688 30.9088 1336.9773 60.7446 1351.9259 124.5057 1362.4753 5.5948 1377.5880 2.2121 1380.0398 152.9711 1381.1291 114.3686 1415.3866 13.1530 1430.9927 7.0405 1435.8716 34.2651 1442.8638 0.3776 1456.2457 8.9377 1472.1369 26.7038 1489.8955 9.8244 1494.0680 25.7728 1517.1134 7.0441 1519.2457 0.5078 1519.4594 9.5520 1522.2745 20.1722 1526.1643 4.0713 1526.6479 1.8876 1538.0100 3.2932 1541.9843 11.7791 1543.5849 5.7986 1640.3522 8.8880 1664.4452 9.0355 1764.1366 302.1886 1816.7226 195.1261 3020.2971 20.5844 3042.5883 28.1830 3048.0583 36.5621 3051.7981 10.4088 3054.7875 7.6678 3068.9498 21.7691 3086.8242 4.8612 3098.6607 25.1928 3098.8795 20.5137 3110.9149 0.1966 3114.7407 45.0317 3115.3017 45.5648 3123.7140 2.0977 3128.4565 62.4004 3128.9170 14.4504 3176.5298 4.2026 3177.5721 13.5131 3195.4564 18.0286 3203.7324 4.2238 3211.2217 12.1170 3551.1406 13.5533 > 0.54624 GHz 0.14766 GHz 0.13642 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$