NIST 08031215043D 1 1.00000 -2266.52662 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 42 42 0 0 0 0 0 0 0 0999 V2000 0.6320 0.9846 0.1533 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6788 0.9103 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 0.0027 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3042 -0.0270 -0.7916 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3834 1.8963 0.4869 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4711 -0.9439 -1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -0.9918 -1.1681 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9799 -1.9431 -2.0441 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6532 -0.0202 -0.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2328 0.9982 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7282 0.7521 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3559 -1.9583 -2.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 -2.4796 -1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 1.8966 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2381 3.2523 0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7325 4.2698 0.1747 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7713 3.4040 0.8618 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8276 3.4220 2.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1810 4.5096 1.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4203 2.4225 0.5338 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0807 4.3394 2.6162 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3114 2.5866 3.1037 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9222 -1.3423 -0.4045 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3781 -3.0261 -1.8908 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6998 -3.5243 -0.3393 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 -1.4070 0.8067 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4952 -0.4893 -1.0642 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7304 -3.1444 0.2974 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2218 -4.6239 -0.3345 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2100 0.8634 -0.7655 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.7354 1.3631 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0914 -0.6520 1.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7216 1.7020 1.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 2.4564 2.0982 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6565 -1.4071 0.2505 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7563 -0.8431 2.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 1.9967 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8954 0.9211 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7236 -0.9785 -2.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4477 -2.6698 -3.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1032 1.8058 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 1.0967 0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 3 9 1 0 5 14 1 0 6 8 1 0 8 12 1 0 9 10 1 0 10 11 1 0 11 30 1 0 11 31 1 0 11 32 1 0 12 13 1 0 13 23 1 0 13 24 1 0 13 25 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 17 19 2 0 17 20 2 0 18 21 2 0 18 22 2 0 23 26 2 0 23 27 2 0 25 28 2 0 25 29 2 0 31 33 2 0 31 34 2 0 32 35 2 0 32 36 2 0 6 7 2 0 7 3 1 0 3 1 2 0 1 2 1 0 2 4 2 0 6 4 1 0 10 37 1 0 10 38 1 0 12 39 1 0 12 40 1 0 14 41 1 0 14 42 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. > 2012-08-03 > 28820-59-9 > B3LYP/6-31G* > 6.1853 debye > -2266.52661699 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.1086 0.5070 14.9236 0.3361 17.0829 0.1949 21.9385 0.1078 24.8337 0.1608 28.6049 0.0479 32.4776 0.2065 34.7919 0.4539 40.6890 0.5852 48.7888 1.1919 55.6284 0.2576 65.0385 0.1626 66.8634 0.0467 81.5065 0.1609 93.8378 0.7158 98.6184 1.1722 107.9097 0.5940 130.4267 3.4519 136.6510 0.5748 157.7048 5.1934 169.6917 2.4591 182.2400 0.4651 196.6172 1.2700 200.9718 3.2727 223.9927 1.9538 231.8980 0.9652 236.8545 1.3551 241.1334 5.4571 258.6843 2.5192 286.9827 4.3438 287.3172 5.3703 296.5338 8.5283 306.8124 3.0888 323.9006 6.9349 330.3841 4.2475 342.2712 1.5133 350.3171 3.8644 365.2713 0.8374 367.8380 1.2562 390.9485 0.3162 423.5425 4.6604 432.3767 1.7907 463.0428 0.5777 481.2140 15.5170 494.0491 5.1632 495.2186 2.8055 518.9934 19.6460 559.4402 2.7249 574.8996 60.0025 577.8440 25.5068 607.2947 3.0692 647.6082 10.1396 657.0755 12.7807 667.5990 21.1061 676.9301 3.9688 700.5819 26.7070 723.0208 6.0855 738.3642 1.4739 740.3060 0.4170 741.7004 7.0640 781.3530 17.8898 783.9786 19.4777 794.7547 23.5106 813.7488 111.4840 824.8261 21.7073 827.1238 62.2856 856.9244 12.7491 857.7292 31.1565 859.1992 34.7041 880.3942 22.8770 921.9940 11.1499 931.1863 12.1388 989.0452 14.8234 1003.1810 0.7641 1006.7851 6.1875 1036.4008 12.5283 1052.8928 4.4893 1099.3653 27.1370 1106.1383 12.5266 1124.0490 3.9761 1140.6058 63.6481 1143.3019 39.7947 1174.0646 156.2271 1201.0475 608.9274 1247.5801 52.2053 1263.5086 26.0601 1266.0576 25.9080 1315.6168 2.0779 1341.2382 114.8490 1344.7626 99.5709 1346.6909 80.7871 1373.8837 146.2851 1375.7340 106.2261 1376.5829 162.0383 1379.7153 182.1631 1385.6751 544.5897 1402.7259 138.9373 1431.2427 184.9333 1435.4708 11.4580 1438.9938 35.1310 1456.9564 312.8366 1469.0944 364.4945 1497.6356 112.8029 1506.7226 21.5889 1509.0213 4.4707 1547.8270 1.9920 1605.2667 581.2757 1640.4975 975.5250 1694.0749 219.1038 1702.7918 150.2526 1703.6919 121.6482 1720.0945 369.4766 1722.6521 175.1484 1722.7780 333.9483 3109.3253 6.7273 3121.0897 7.6209 3125.8193 7.8517 3169.8608 0.2678 3190.2855 0.8901 3190.3034 1.3744 > 0.12785 GHz 0.06366 GHz 0.04621 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$