NIST 06261405013D 1 1.00000 -864.89522 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 41 40 0 0 0 0 0 0 0 0999 V2000 0.9057 22.0818 1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 21.3206 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 19.9868 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6416 19.9755 0.6737 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6285 11.6495 1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3906 12.0259 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1681 19.7822 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5392 19.8284 -0.5417 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4978 19.6126 -1.5707 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1034 13.5327 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2334 19.4674 -1.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6636 18.0046 -1.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8635 13.9184 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 19.8977 0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0453 17.2021 -1.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 17.6331 -2.7302 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5874 15.4283 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3468 15.7863 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4830 23.0309 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 21.7814 2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 21.6345 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 19.7420 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8169 19.1976 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8067 10.5683 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5277 12.1417 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5161 11.9513 2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5144 11.4904 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5187 11.6808 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9788 14.0688 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9772 13.8790 1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5758 19.6825 -2.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 20.0772 -1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9876 13.3836 0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9904 13.5729 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7559 20.4547 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5425 18.8985 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2532 20.4207 0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4477 15.9648 -0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4528 15.7820 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4544 15.2958 -0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4710 15.5174 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 7 1 0 5 6 1 0 6 10 1 0 7 8 1 0 7 9 2 0 8 11 1 0 8 14 1 0 10 13 1 0 11 12 1 0 12 15 1 0 12 16 2 0 13 17 1 0 15 18 1 0 17 18 1 0 1 19 1 0 1 20 1 0 2 21 1 0 3 22 1 0 3 23 1 0 5 24 1 0 5 25 1 0 5 26 1 0 6 27 1 0 6 28 1 0 10 29 1 0 10 30 1 0 11 31 1 0 11 32 1 0 13 33 1 0 13 34 1 0 14 35 1 0 14 36 1 0 14 37 1 0 17 38 1 0 17 39 1 0 18 40 1 0 18 41 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. > 2014-06-26 > U320590 > B3LYP/6-31G* > 3.2440 debye > -864.895219911 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.9897 0.0694 21.8040 0.3612 41.0073 0.5284 45.1784 0.1102 46.7918 1.6687 57.7310 0.5705 62.3998 1.4711 79.4606 1.8763 88.3373 1.3344 109.9002 0.3306 115.9098 0.4295 126.6514 0.6683 132.4533 0.2144 146.6653 0.1545 152.5113 0.8957 228.8795 3.1589 239.7862 1.8045 254.4859 0.0234 268.1656 1.1143 283.8891 1.9843 310.3844 8.4800 354.0218 7.5135 355.3556 4.0000 370.8725 14.8817 400.3608 14.1289 436.4024 0.9305 472.6046 12.1878 487.3764 3.9308 566.8730 11.6323 608.5267 5.5951 626.0080 2.6519 686.8066 11.5389 720.5960 3.4166 742.6906 4.2187 759.5696 0.9279 765.0137 31.4007 804.2550 5.5421 833.5228 10.1035 862.3787 4.5003 906.1622 2.8214 921.7347 9.4252 934.5998 10.3493 957.7903 38.8650 966.5837 43.1873 991.0821 4.2348 1002.5236 40.9714 1022.7094 82.2240 1027.3699 10.7961 1037.9093 45.0203 1047.3815 14.3686 1052.4194 10.0650 1067.6591 19.0174 1076.7398 0.1441 1091.4448 2.4321 1148.6316 8.8852 1159.3057 19.4786 1188.7789 216.0276 1192.7230 73.1052 1213.6784 0.4342 1252.0556 92.4652 1257.1315 113.3784 1271.6280 91.3823 1283.1067 300.7412 1312.7675 17.3731 1317.1197 3.5658 1325.1024 3.9079 1335.3741 177.5779 1343.6539 18.9438 1345.4068 3.4425 1353.5541 3.2751 1357.9799 2.8499 1382.4157 4.4523 1402.3596 3.1352 1403.6269 27.5578 1426.9442 1.6629 1440.4999 3.3503 1442.6131 1.8747 1444.8606 182.4296 1468.9469 7.8410 1476.2705 5.2065 1495.9515 35.9194 1509.0046 78.5589 1514.0944 5.5334 1517.5902 1.2345 1518.2951 1.5883 1520.5790 3.5772 1526.8893 1.1672 1530.7976 6.1029 1537.3810 0.5051 1545.1482 4.4377 1553.1582 67.8826 1734.2118 0.9967 1792.4396 323.9059 1822.8964 219.8847 3015.8990 0.3732 3019.8310 6.9312 3029.4758 60.6726 3038.1350 0.0060 3042.8048 30.3338 3044.7854 27.3598 3046.5310 53.1999 3052.5507 5.8986 3070.6556 46.4890 3082.7725 26.4187 3085.3167 20.7841 3089.0858 26.4806 3095.0377 35.8259 3104.9328 28.4036 3107.7024 67.6093 3112.9453 43.5212 3140.6570 5.2362 3140.7863 8.1715 3146.7901 20.7642 3156.2886 13.4002 3189.8600 2.6389 3190.8868 7.2819 3238.6235 17.0573 > 0.84553 GHz 0.11953 GHz 0.11247 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$