NIST 08061409233D 1 1.00000 -939.90457 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 41 41 0 0 0 0 0 0 0 1 V2000 10.2495 5.6129 -4.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3450 4.7899 -5.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1062 1.4560 -3.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9558 0.8801 -2.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6829 2.7298 -4.0567 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5371 0.8042 -4.8825 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7919 3.3319 -5.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8763 1.8406 -1.4655 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8647 4.9189 -4.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6506 -1.0596 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9537 -0.5269 0.8712 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8315 1.9276 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9636 2.4971 0.5163 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4975 1.3309 -0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1320 2.4986 -1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.3207 -1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6160 1.0230 -2.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5279 0.1356 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8050 0.6560 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8944 1.5243 -2.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3007 5.5498 -4.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9596 6.6693 -4.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1749 5.2573 -3.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4628 5.1786 -6.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0658 0.2467 -2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8159 0.2127 -2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1703 2.7574 -6.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8319 3.2465 -5.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2208 4.3502 -5.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5458 5.9665 -4.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6908 4.5510 -3.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3933 -1.5355 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.2719 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6246 -1.8105 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8654 1.7758 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5485 2.9858 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9345 3.2408 -0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9355 -0.0650 -1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1388 1.1806 -3.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2464 0.5386 1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4111 2.0816 -2.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 1 0 2 9 1 0 3 4 1 0 3 5 1 0 3 6 2 0 4 8 1 0 5 7 1 0 8 12 1 0 8 15 1 0 10 11 1 0 11 18 1 0 12 13 2 0 12 14 1 0 14 19 1 0 19 18 2 0 18 16 1 0 16 17 2 0 17 20 1 0 14 20 2 0 1 21 1 0 1 22 1 0 1 23 1 0 2 24 1 0 4 25 1 0 4 26 1 0 7 27 1 0 7 28 1 0 9 29 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 10 34 1 0 15 35 1 0 15 36 1 0 15 37 1 0 16 38 1 0 17 39 1 0 19 40 1 0 20 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. > 2014-08-06 > U321491 > B3LYP/6-31G* > 3.0851 debye > -939.904572725 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.8760 0.3708 30.6060 0.3405 35.0238 0.3112 41.6629 2.6961 50.8358 1.7494 69.9581 0.3976 80.2219 3.3762 88.8741 0.1689 107.2932 0.1846 127.5592 3.0922 149.5639 1.5061 178.8911 1.0980 196.7687 3.6717 220.6316 0.6046 232.7720 0.4769 243.0685 3.9581 256.8042 0.5874 263.9235 0.6994 276.7881 0.6503 289.8191 0.8141 301.2363 6.3249 329.4078 10.4030 376.5878 0.1118 382.3630 4.4201 398.8818 12.3031 426.1603 4.1500 430.0362 0.7832 455.5914 1.5947 505.2261 5.8172 571.2014 1.8517 574.6773 3.5743 585.6763 2.4302 621.9935 2.1388 656.6324 17.7685 680.0346 5.8188 702.1053 2.5124 762.1290 32.3274 763.2392 17.7582 805.3173 29.2935 811.2635 0.7595 855.0185 16.0768 903.2717 4.5480 909.9848 13.8992 916.4965 14.2969 925.6155 1.3706 959.4959 7.8680 962.5089 9.7850 969.1641 39.3703 975.4118 3.1719 979.8128 0.0892 1012.5279 18.8991 1013.2374 22.7086 1024.0191 83.2560 1086.9736 152.4409 1103.8001 41.7575 1129.9975 5.8618 1140.3933 6.3510 1163.1279 6.8259 1177.7458 0.9038 1179.5699 3.9507 1185.3439 0.8160 1209.0883 0.8644 1220.0844 1.7739 1223.6435 0.9677 1264.4732 85.4335 1283.5103 72.5060 1285.8581 252.5147 1295.7096 58.1275 1306.9947 329.9711 1333.6051 111.3922 1373.7150 23.5993 1377.1952 1.6817 1379.9996 5.3583 1388.1815 20.0456 1416.2943 6.5000 1430.8032 6.4327 1435.5154 154.1698 1455.6035 6.7193 1465.2580 37.4810 1482.9228 69.0533 1490.9433 49.6392 1503.7851 15.4994 1518.1467 0.4908 1521.8059 5.6262 1524.4450 2.7026 1525.4043 15.5578 1528.1582 3.9765 1534.8405 49.8038 1536.0455 2.0730 1540.2793 19.1711 1541.2352 4.8059 1544.1455 7.3325 1635.4268 76.9549 1666.1599 51.3434 1742.6502 248.5657 1823.5198 255.2313 3018.7906 22.7367 3025.8447 59.3169 3034.5589 50.4980 3047.1796 34.7768 3049.0901 34.0750 3051.0770 8.4350 3071.5340 24.5076 3084.9567 42.6634 3102.3463 33.6724 3110.8117 4.8653 3114.3832 42.8967 3117.5810 34.1172 3123.9606 6.3263 3129.1985 62.2091 3135.7247 2.9014 3159.8347 25.9747 3190.7317 11.1025 3195.6823 0.9766 3220.6728 2.9758 3227.9401 12.5373 3231.5934 0.6965 > 0.54675 GHz 0.17058 GHz 0.15724 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$