NIST 07091508243D 1 1.00000 -1204.37313 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 45 49 0 0 0 0 0 0 0 0999 V2000 -2.0720 -0.7446 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3750 -1.2896 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8864 0.5552 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9719 -1.6791 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0142 1.3322 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5214 1.1482 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4458 -0.4969 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2693 0.7942 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7908 -0.7760 0.0892 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4873 1.3699 -0.7380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 2.1387 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 2.3350 0.5965 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 -1.1665 1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5721 -1.1774 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1097 -2.8854 0.4562 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 1.2904 1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4314 -0.0397 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 2.8533 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6144 -0.2007 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9342 -2.3496 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9658 -1.3681 -0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1374 -2.4703 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1848 -1.2055 -1.4147 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 0.7399 -0.3015 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4595 0.3378 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6934 0.0370 -0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4976 -2.3020 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8945 2.3217 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5598 1.6828 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 0.3565 -0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 3.1193 0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3944 1.8140 1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3517 -1.8549 2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0592 -0.1802 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 1.1049 2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 1.7247 1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0743 3.1344 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5019 3.7518 -0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0654 2.1465 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -3.1943 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4039 -3.3838 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2278 0.7128 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8999 0.0355 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0798 0.6286 -1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4813 -0.1566 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 1 1 0 0 0 0 2 27 1 0 0 0 0 3 5 1 0 0 0 0 3 1 2 0 0 0 0 4 15 2 0 0 0 0 4 13 1 0 0 0 0 5 8 2 0 0 0 0 5 28 1 0 0 0 0 6 3 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 2 2 0 0 0 0 8 10 1 0 0 0 0 8 7 1 0 0 0 0 9 7 1 0 0 0 0 10 25 1 0 0 0 0 11 6 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 18 1 0 0 0 0 12 11 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 20 2 0 0 0 0 14 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 16 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 17 2 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 19 1 0 0 0 0 22 21 2 0 0 0 0 22 41 1 0 0 0 0 23 26 1 0 0 0 0 24 19 1 0 0 0 0 25 9 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 24 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 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. > 2015-07-09 > 130-86-9 > B3LYP/6-31G* > 2.5755 debye > -1204.37312978 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 24.1706 1.1340 54.7754 1.1540 58.2186 0.2763 68.9527 5.6494 87.0036 2.0927 97.6370 0.4561 105.2459 7.6959 115.4656 3.4594 148.1786 0.8938 160.7624 1.0227 170.6298 0.5354 201.3746 2.1598 208.6254 0.8117 238.3664 0.2713 245.6694 0.4463 266.6020 3.0167 271.2391 2.7469 294.1184 0.2176 301.0125 1.0873 314.8577 1.5597 358.1039 2.4760 367.1881 3.5350 395.1634 2.2599 407.7814 2.6892 433.8866 2.2106 437.1977 1.3227 457.1268 6.8588 465.5110 3.7167 496.5045 5.0788 527.2738 0.9133 546.5356 21.9696 571.4627 10.3156 593.8928 6.0368 618.5436 27.3982 635.3317 5.9036 660.4214 8.7087 683.4717 4.0455 690.0920 3.4930 721.7815 1.3618 735.1714 3.0305 742.8933 1.6028 761.5481 13.1293 773.8576 5.0099 778.6803 7.1618 809.2884 2.3028 817.9348 29.8000 839.2850 15.7113 862.5956 1.3533 870.4956 11.7521 879.4914 7.3640 882.2676 7.4933 898.4301 15.1628 937.8467 4.8488 955.3870 0.0973 971.8114 56.3289 975.0928 36.0152 985.5645 17.3654 1003.4616 9.1144 1016.8966 8.6827 1021.0072 21.6928 1044.4971 16.7801 1072.3204 6.4233 1075.2874 259.2076 1091.4995 192.6477 1105.8680 62.4389 1146.6394 10.4508 1151.6902 12.1885 1155.8401 11.9941 1159.7411 8.6282 1166.1413 10.2931 1179.5875 15.1260 1192.3695 16.7951 1205.0686 1.5004 1205.8104 3.1944 1213.1130 2.2563 1221.4381 3.4954 1252.2115 4.1341 1264.8372 115.9849 1271.0917 12.8048 1279.5264 96.2088 1292.3489 310.6005 1308.4787 212.0826 1331.2626 22.4393 1332.5686 29.3297 1361.1345 35.9630 1389.8552 71.4809 1399.4783 12.0515 1408.1182 7.8459 1411.1945 10.3569 1414.9617 100.8862 1438.3068 23.5361 1450.2743 4.6063 1464.0100 18.7721 1482.4875 10.7335 1491.4358 107.2740 1502.0806 12.2685 1510.9088 14.9417 1511.7601 26.8342 1514.7048 141.2753 1525.1953 5.5813 1535.3500 368.3452 1541.8558 3.6592 1547.5614 7.6119 1572.2880 2.8662 1575.6921 0.6488 1651.9034 11.0546 1657.8469 4.0013 1667.3125 53.3087 1680.7439 1.2012 1750.4033 151.5932 2974.7375 53.0925 3018.5993 162.6810 3029.8646 38.9570 3038.5599 152.0291 3056.1532 6.5667 3058.3440 36.6913 3059.8785 6.9723 3067.8221 52.1344 3086.5735 33.3730 3099.9818 22.9757 3114.0902 55.1672 3120.4410 50.6683 3120.7570 25.3421 3156.4922 3.0048 3177.1573 12.5076 3213.7029 4.8402 3217.5962 0.9111 3231.2843 5.5421 3245.3382 2.4594 > 0.49238 GHz 0.10778 GHz 0.09455 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$