NIST 07291500313D 1 1.00000 -2035.11451 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 86 91 0 0 0 0 0 0 0 0999 V2000 2.4218 2.4305 2.2534 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 3.5715 4.7796 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 6.5481 4.6811 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1468 5.8814 1.6903 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3943 7.0844 4.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2643 4.4911 1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0037 3.6366 2.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0889 4.4079 3.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 5.6942 4.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5618 6.3785 2.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0870 6.3364 3.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2823 7.4828 5.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4727 3.7397 5.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7816 1.2683 2.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7770 7.1073 4.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4832 5.7100 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7699 4.3799 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5974 3.1785 -0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7492 5.7948 -1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4756 4.5262 -1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 4.5306 4.1228 0.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4908 4.2630 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9608 3.4245 3.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1699 4.6823 3.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5038 5.4173 4.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2635 7.4303 2.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4576 5.3038 3.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5635 6.7756 2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 8.0862 5.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7111 6.9736 6.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0536 8.1394 5.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3775 3.0261 6.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3145 4.7569 5.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2939 3.5140 4.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2837 0.4281 2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8691 1.1024 2.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4527 1.3341 4.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9044 7.6969 5.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1731 6.0938 4.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3549 7.5748 3.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9094 6.5925 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8031 4.4111 -0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2493 6.7533 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0895 3.6004 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8061 1.7623 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3124 5.1559 -0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6560 1.4642 -1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8588 2.4880 -3.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4522 4.7021 -3.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7494 5.5919 -2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4740 6.1453 -2.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1428 4.6149 -3.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6527 2.0191 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1148 3.6045 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5963 4.4472 1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4562 4.8036 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 1.7445 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9608 1.8067 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5080 1.0032 -1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5018 -1.6725 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3336 -0.4672 -1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0929 -0.1623 -1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4754 2.8141 -3.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8091 4.4265 -3.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3965 3.3900 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 5 15 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 6 0 0 0 7 8 1 0 0 0 0 7 1 1 0 0 0 0 7 44 1 1 0 0 0 8 9 1 0 0 0 0 8 2 1 0 0 0 0 8 45 1 1 0 0 0 9 10 1 0 0 0 0 9 3 1 0 0 0 0 9 46 1 1 0 0 0 10 4 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 1 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 15 59 1 0 0 0 0 15 60 1 0 0 0 0 15 61 1 0 0 0 0 16 19 2 0 0 0 0 16 62 1 0 0 0 0 17 16 1 0 0 0 0 17 42 1 0 0 0 0 17 63 1 6 0 0 0 18 17 1 0 0 0 0 18 34 1 1 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 64 1 0 0 0 0 20 31 1 6 0 0 0 21 22 1 0 0 0 0 21 18 1 0 0 0 0 21 20 1 0 0 0 0 21 65 1 1 0 0 0 22 33 1 0 0 0 0 22 66 1 6 0 0 0 23 20 1 0 0 0 0 23 28 1 0 0 0 0 23 67 1 1 0 0 0 24 25 1 6 0 0 0 24 29 1 0 0 0 0 24 22 1 0 0 0 0 24 23 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 25 1 0 0 0 0 26 30 1 0 0 0 0 26 40 1 6 0 0 0 27 26 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 27 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 29 1 0 0 0 0 30 32 2 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 35 1 0 0 0 0 33 36 2 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 35 39 1 0 0 0 0 37 31 1 0 0 0 0 38 37 2 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 40 41 1 0 0 0 0 41 84 1 0 0 0 0 41 85 1 0 0 0 0 41 86 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. > 2015-07-29 > R297517 > B3LYP/6-31G* > 3.7064 debye > -2035.11451196 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 7.6596 0.0622 13.2331 0.1578 23.6551 0.4572 28.5416 0.0409 35.5319 0.5478 45.0620 0.2968 55.3805 2.0381 61.3255 1.2744 70.0207 2.2264 71.3527 0.5317 78.9159 3.3082 85.6208 0.4354 90.1168 2.0196 95.5976 2.1715 98.8929 1.5844 100.1597 1.7352 104.0872 5.8976 108.1098 8.6531 121.9479 0.7165 134.7992 0.8129 137.8506 2.0389 149.8137 0.0263 151.8873 0.4696 157.8862 1.1737 166.0462 0.6443 172.3288 0.1589 182.2360 2.6678 188.6861 1.4262 194.2600 1.6075 198.9462 0.7947 210.4729 1.9594 213.0298 3.0111 219.3720 0.7105 229.9725 0.4942 233.2207 1.6610 243.3689 6.2786 256.8833 1.5869 269.7938 6.6719 276.0320 2.1957 279.6257 4.6547 284.7437 7.6184 286.8017 2.7133 295.3378 2.2761 298.4639 1.4084 305.0441 15.6552 322.5950 0.4049 335.7886 2.1847 338.0955 2.0600 353.7809 1.2109 360.1573 1.1931 381.4595 2.8688 397.8271 2.9225 417.1139 2.5217 430.9096 5.1929 436.4264 3.7650 445.2287 1.0020 448.1151 1.1028 454.6522 1.2898 473.7789 0.9289 489.6360 0.0389 507.0480 2.0715 512.4098 8.2917 535.1832 2.6280 553.7921 8.2831 555.5471 2.3035 571.9572 20.4920 577.9025 16.7409 585.5649 4.9572 599.2111 1.5565 612.1371 7.3083 614.9475 20.0887 623.8454 4.9868 634.9003 2.5010 643.6505 4.3251 654.9808 2.6675 682.2386 0.6510 707.1609 3.5494 715.1274 5.4731 728.6388 0.5516 732.4970 29.6457 766.1323 1.2733 777.3838 1.4860 789.9807 26.9313 804.8551 2.9374 841.9421 0.3761 864.6461 1.9448 876.9744 28.7308 880.8529 6.9341 895.6168 9.5635 915.6940 22.4653 922.4465 13.2328 927.8091 5.2017 930.2274 24.7960 942.4251 6.5177 944.7740 5.7422 950.0240 11.3376 962.0880 32.7996 977.6551 14.1658 983.0828 33.0619 987.7482 18.8849 995.0603 3.6359 995.8573 28.8649 1001.2564 3.7020 1015.1450 18.2035 1018.6577 7.0730 1028.7522 45.6084 1039.0771 31.5344 1048.5682 285.9393 1062.0119 227.1501 1069.6576 8.7270 1075.4911 350.0570 1077.4636 11.7131 1086.2764 27.3447 1089.6402 51.6221 1093.4089 30.4570 1107.4236 46.0962 1116.9203 33.4366 1120.9768 15.8706 1123.9935 26.3208 1130.1383 46.5322 1133.4605 43.8505 1137.9390 9.4372 1143.5649 181.0539 1152.7152 87.1643 1159.1420 111.1508 1160.2518 54.8589 1162.9059 111.4637 1167.6407 44.3496 1168.7394 156.9818 1175.6007 2.0422 1181.0929 107.0033 1183.4043 8.1814 1186.8560 18.8798 1187.4504 2.0954 1191.3182 21.8143 1192.1106 13.1151 1193.5473 1.5208 1196.3600 65.0900 1204.8368 4.9996 1208.9229 4.4251 1218.4532 22.4543 1227.8570 2.3303 1231.4487 16.7773 1233.9632 22.7739 1237.2081 41.6675 1237.8269 50.7080 1241.7857 44.7330 1248.0815 33.9179 1254.8575 20.0814 1256.2699 7.7596 1265.5237 6.8803 1268.1391 2.5055 1270.5036 1.9830 1284.6821 26.6613 1307.4336 58.3138 1309.4916 6.9165 1310.9512 6.5153 1312.3307 5.9524 1333.0008 31.5643 1338.5296 7.1213 1347.1433 4.6275 1349.2575 6.7596 1352.5684 8.3353 1360.8976 19.6641 1367.0989 14.8034 1373.6566 14.1669 1373.9146 14.4028 1375.8936 12.6003 1396.3481 11.2445 1404.3537 3.0394 1411.6651 14.0477 1418.7561 34.6987 1424.9445 43.2245 1430.3097 4.1364 1434.4667 27.9823 1436.3150 17.1389 1439.3758 6.7488 1449.7566 2.5897 1472.8644 4.2376 1496.1634 3.6919 1500.6156 4.9043 1500.9986 0.9956 1503.6751 1.3000 1504.5879 7.6675 1505.5087 1.8009 1506.2214 3.2662 1513.5572 2.2628 1514.5246 2.2524 1515.4340 5.3532 1516.6429 2.4080 1519.2474 0.7291 1519.6111 4.3204 1522.1720 5.4666 1522.8713 12.1705 1525.3422 15.9054 1527.8917 4.7602 1532.5613 2.7951 1533.1818 11.5750 1539.0004 7.6920 1545.1606 9.1601 1546.9397 11.9761 1547.7448 5.9887 1553.5037 1.9659 1553.5246 4.5659 1710.5887 2.6691 1732.7102 6.6609 1824.2388 190.3539 1870.5140 330.8751 2994.8875 48.7731 3010.7442 48.2964 3012.6343 63.8858 3015.8246 69.9039 3016.9257 40.0816 3021.8766 46.8478 3025.3134 20.6850 3026.0656 4.7154 3028.3755 6.8341 3036.5218 12.2660 3040.2005 41.3956 3041.4893 10.4457 3043.9032 73.5410 3046.2488 13.7459 3052.9698 36.4670 3059.8940 18.8215 3066.2039 49.1239 3067.1072 28.8482 3068.5727 24.0302 3069.7230 10.1058 3072.0695 37.2576 3080.7928 48.2069 3095.9500 14.2199 3097.4073 4.8151 3097.6185 43.2068 3105.3882 51.1659 3105.7802 23.2274 3113.6700 9.5045 3117.5183 16.4120 3126.7562 12.7333 3127.6459 51.3832 3128.5960 28.1025 3136.5343 24.0314 3137.1136 3.6888 3138.4418 39.7221 3138.7191 33.4526 3140.1766 28.4088 3145.4128 21.8338 3162.8525 11.9503 3167.2131 20.0586 3171.4445 4.5168 3182.0219 6.8929 3209.9163 12.5171 3242.4391 13.8472 > 0.15114 GHz 0.04404 GHz 0.04102 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$