NIST 07111522533D 1 1.00000 -1688.93535 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 64 76 0 0 0 0 0 0 0 0999 V2000 6.8283 4.5325 6.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9628 5.1129 6.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5211 4.7972 6.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9891 3.6957 4.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2765 4.8642 6.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7727 5.9505 7.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3167 3.4351 4.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4558 4.0156 5.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7626 3.7586 4.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4904 2.6022 3.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4418 6.1984 8.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8879 6.5145 8.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3630 5.6455 7.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4175 4.2245 5.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8057 2.3692 2.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.0150 2.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8975 2.9249 3.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9182 4.3488 5.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7277 5.1908 6.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2275 4.1081 4.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3959 5.4493 6.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1921 6.2899 7.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8571 5.7722 7.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3458 6.8940 8.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6576 6.6393 8.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1369 5.4956 6.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1879 7.7326 9.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7468 7.2366 8.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3192 4.6735 5.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5663 8.0549 9.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2713 8.3058 10.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8492 3.1256 4.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0186 2.2788 3.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4700 1.1880 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8802 1.7038 2.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5413 3.3977 4.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 2.8089 4.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5337 1.9754 2.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0835 0.8880 1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3831 1.4242 2.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0577 3.0497 4.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3624 0.6339 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 2.4978 3.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1109 1.6752 2.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3152 6.8406 9.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7009 7.1466 9.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 5.8370 8.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4396 4.4500 6.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9837 1.7381 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8787 2.7037 3.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4042 3.4725 3.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0136 5.9196 6.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1969 7.9429 10.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7588 7.0595 8.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3231 4.4743 5.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4271 8.4981 10.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1133 8.9462 11.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4515 0.9709 1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2420 0.4375 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 0.7842 1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9027 3.6819 5.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4924 -0.0024 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 2.7040 4.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 1.2343 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 1 1 0 0 0 0 3 13 1 0 0 0 0 4 1 1 0 0 0 0 5 21 1 0 0 0 0 6 12 2 0 0 0 0 7 4 2 0 0 0 0 7 8 1 0 0 0 0 8 5 2 0 0 0 0 8 9 1 0 0 0 0 9 17 2 0 0 0 0 10 7 1 0 0 0 0 10 16 1 0 0 0 0 11 6 1 0 0 0 0 11 45 1 0 0 0 0 12 22 1 0 0 0 0 12 46 1 0 0 0 0 13 11 2 0 0 0 0 13 47 1 0 0 0 0 14 3 2 0 0 0 0 14 48 1 0 0 0 0 15 10 2 0 0 0 0 15 49 1 0 0 0 0 16 33 1 0 0 0 0 16 34 2 0 0 0 0 17 15 1 0 0 0 0 17 50 1 0 0 0 0 18 9 1 0 0 0 0 19 18 1 0 0 0 0 20 18 2 0 0 0 0 20 51 1 0 0 0 0 21 19 1 0 0 0 0 22 21 2 0 0 0 0 22 24 1 0 0 0 0 23 19 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 23 1 0 0 0 0 26 29 2 0 0 0 0 26 52 1 0 0 0 0 27 31 1 0 0 0 0 27 53 1 0 0 0 0 28 25 2 0 0 0 0 28 54 1 0 0 0 0 29 20 1 0 0 0 0 29 55 1 0 0 0 0 30 28 1 0 0 0 0 30 56 1 0 0 0 0 31 30 2 0 0 0 0 31 57 1 0 0 0 0 32 4 1 0 0 0 0 32 36 2 0 0 0 0 33 32 1 0 0 0 0 33 35 2 0 0 0 0 34 42 1 0 0 0 0 34 58 1 0 0 0 0 35 38 1 0 0 0 0 36 14 1 0 0 0 0 37 36 1 0 0 0 0 38 37 2 0 0 0 0 38 40 1 0 0 0 0 39 35 1 0 0 0 0 39 59 1 0 0 0 0 40 44 2 0 0 0 0 40 60 1 0 0 0 0 41 37 1 0 0 0 0 41 61 1 0 0 0 0 42 39 2 0 0 0 0 42 62 1 0 0 0 0 43 41 2 0 0 0 0 43 63 1 0 0 0 0 44 43 1 0 0 0 0 44 64 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. > 2015-07-11 > 70346-75-7 > B3LYP/6-31G* > 0.0521 debye > -1688.93535260 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.6951 0.0035 18.4750 0.0408 34.9570 0.0560 59.1426 0.0000 70.0254 0.0094 89.3412 0.0000 101.0731 2.3260 121.2074 0.3263 131.4482 0.0002 135.1570 0.4040 162.5264 0.0000 194.4602 0.0894 217.7436 0.0047 218.1626 0.0002 227.9768 0.1502 252.2878 0.0000 288.6387 0.0013 300.5668 0.0538 302.8841 0.0047 307.3541 0.0002 317.6272 0.2256 354.3681 0.0002 357.1929 1.7585 359.4449 0.0033 368.8952 0.0003 376.0137 1.5806 387.0883 0.3465 403.3294 0.0198 416.4040 0.0013 445.8241 1.5470 457.3054 0.0004 466.0345 0.0877 466.2880 0.0209 471.3368 3.9398 485.0466 0.5810 507.9429 0.1466 510.9201 0.0002 540.3329 3.1385 540.5683 4.0640 544.4487 0.0036 549.7414 0.7973 562.1274 1.0584 572.5396 0.1116 574.4714 0.0002 588.3626 3.2124 596.6040 0.1080 597.3496 0.0893 613.9178 0.0000 634.8302 15.4434 637.1119 0.0073 637.7706 2.4166 639.7831 4.1952 657.6476 0.8256 662.8347 1.1507 669.9517 0.1109 681.7951 2.7287 686.2654 0.1492 690.1744 0.0005 700.5258 3.6723 719.0136 0.0038 722.6073 0.0011 733.6644 0.1174 743.5990 0.5209 746.7797 0.0374 756.9963 38.1732 761.0813 0.1498 762.9046 0.0025 770.1505 4.9265 770.4266 83.8699 771.0276 0.0832 794.4266 0.4170 803.6537 18.6230 814.8787 38.5765 815.1272 0.5330 821.1532 1.9743 827.8946 6.8606 851.5529 0.2030 856.3081 1.3958 858.0954 0.0242 862.1822 5.3843 868.0796 0.0137 879.8028 0.3526 881.0609 28.0527 888.3299 11.3860 894.0969 0.3571 924.8380 0.0004 933.5342 0.2911 934.5617 3.5985 936.0000 0.0004 958.7876 0.7669 962.0424 0.0042 970.1784 0.0001 974.7960 1.0772 976.9463 0.0160 977.1404 0.0005 981.1349 0.1347 1017.4670 0.0784 1056.4870 0.0248 1060.8052 0.0040 1082.5085 2.6704 1088.8293 10.8780 1091.2789 1.6171 1119.1978 3.1636 1133.3612 0.0859 1139.5964 0.4018 1145.4880 0.7809 1147.3050 0.9660 1173.5669 0.6227 1187.8135 3.8029 1204.5856 2.9125 1205.5840 0.2552 1208.7229 0.1940 1219.7267 3.8049 1227.0704 1.7409 1227.4383 1.0871 1249.0017 0.1703 1263.2434 0.0419 1265.0127 0.0428 1277.6748 1.2511 1289.4471 0.4923 1296.0962 0.7493 1302.0589 17.2624 1313.4085 1.7921 1317.4411 0.3158 1330.0238 2.0177 1344.8988 1.8923 1345.5802 1.0086 1352.8088 5.1654 1366.2878 1.0992 1369.6613 0.0763 1373.4215 1.4829 1375.0653 4.3555 1384.2626 0.9016 1387.1446 0.2206 1394.9393 0.8441 1415.8672 1.3081 1420.2488 1.1050 1433.6075 3.5459 1437.2173 3.5221 1445.0134 15.1306 1456.6369 57.0998 1468.0636 1.4866 1485.7938 3.9316 1497.3271 13.5312 1498.5258 1.9858 1511.8881 0.5347 1512.5658 1.1584 1519.6062 2.7386 1527.2628 9.9464 1537.3447 9.3923 1554.3939 2.2589 1557.8601 5.1365 1583.0219 0.0094 1589.5423 8.6238 1610.3122 0.1768 1624.5557 0.1032 1628.7023 0.0894 1640.4698 1.9286 1641.8961 0.7044 1649.6582 9.1777 1652.4703 5.6082 1654.2475 4.5392 1661.4988 8.5155 1665.9619 1.7928 1666.7176 3.6050 1674.8912 2.6910 3178.6728 0.7799 3187.9079 0.6958 3187.9509 1.0050 3192.2655 11.6862 3192.5003 32.8768 3197.1092 30.0374 3202.3644 69.0551 3202.5523 27.4970 3212.2052 0.4864 3212.6108 0.1467 3212.7150 0.6242 3219.8913 1.0840 3220.7648 2.4523 3224.2590 0.8494 3234.8121 19.5392 3235.2177 34.3548 3237.5047 2.6794 3240.7641 0.5696 3241.1480 79.2939 3244.7167 51.5027 > 0.17873 GHz 0.04818 GHz 0.03795 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$