NIST 07241513473D 1 1.00000 -1171.36716 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 78 77 0 0 0 0 0 0 0 0999 V2000 1.0313 -0.5773 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0861 0.5326 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4948 0.0456 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4664 0.0699 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8742 -0.4189 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9308 0.6926 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3682 0.1846 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4284 1.2855 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8628 0.7701 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9285 1.8690 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3545 1.3324 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4104 2.4283 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6881 1.7963 -0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8507 2.5017 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7804 4.0180 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1586 4.6743 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1089 6.2023 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4877 6.8565 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8831 1.8923 0.1956 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4094 -0.0748 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4557 -1.1807 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4658 8.3853 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8457 9.0293 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8370 10.5580 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2174 11.1953 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2164 12.7237 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5970 13.3580 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5893 14.8844 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 -1.0395 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2267 -1.3735 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8666 1.3356 0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9904 0.9792 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 -0.3737 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2482 0.4886 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9635 -0.8761 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0988 -1.2141 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8228 1.1646 -1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7277 1.4808 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4697 -0.2977 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5648 -0.6017 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2318 2.0707 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3306 1.7688 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0651 -0.0044 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9543 0.2731 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7272 2.6409 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8411 2.3691 -1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5791 0.5881 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4448 0.8169 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2365 3.1713 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3813 2.9468 -1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3074 4.2760 -1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1044 4.4089 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8184 4.2563 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6062 4.3901 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4253 6.6122 0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6818 6.4814 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1738 6.4393 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9072 6.5795 1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5252 0.3891 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5959 0.7234 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4734 -0.7910 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3869 -1.6402 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3164 -1.9768 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7672 8.8024 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0645 8.6638 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5460 8.6065 -0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2421 8.7522 1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1301 10.9812 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4514 10.8362 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9252 10.7689 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6002 10.9177 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5061 13.1514 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8394 13.0029 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3069 12.9313 -0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9727 13.0785 1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5887 15.3057 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9149 15.3427 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2510 15.1941 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 22 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 20 21 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 23 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 24 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 25 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 26 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 26 27 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 27 28 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 28 78 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. > 2015-07-24 > R436569 > B3LYP/6-31G* > 4.2336 debye > -1171.36716138 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 9.7177 0.0307 11.6341 0.4541 20.4124 1.3376 21.8390 0.0979 26.5856 0.7458 31.8214 0.5855 37.0282 0.0741 40.8936 0.1657 50.4400 1.1867 55.9538 0.2065 58.0226 0.1798 63.9316 0.3560 66.3537 0.2287 74.7952 0.1007 84.8181 0.1554 92.3629 0.2554 93.4854 1.0671 101.8040 0.0340 107.4835 0.0397 115.7141 0.0260 122.8598 0.0556 136.6150 0.6473 140.4929 0.0550 140.9618 0.0054 145.5329 0.9436 151.6636 0.5684 159.8635 0.1658 168.4103 0.0651 170.4378 0.1383 175.9389 1.1450 178.6355 0.7665 192.5896 0.0805 217.5261 0.1386 244.4025 1.6077 246.0128 0.1064 247.1778 2.2029 272.7336 0.2057 301.9125 1.8616 303.8647 1.8441 313.0658 1.2139 344.3620 0.3569 381.9750 0.4080 395.9796 0.0206 415.4520 1.5848 445.4539 3.2215 464.3023 0.4669 491.8517 0.4333 500.6126 0.5353 517.3646 0.2634 547.4866 3.3918 555.0206 0.1601 570.3434 16.4155 649.3924 5.4245 737.0801 3.4477 738.7109 4.2186 740.4886 4.4158 742.2910 1.8854 744.3160 3.0787 746.5384 0.0779 757.5138 0.0905 765.3014 1.1019 783.2703 0.1467 788.2361 2.2783 809.4365 0.4611 828.9103 0.1049 835.8884 0.4462 857.0106 0.5300 877.0718 0.3623 889.8756 2.3070 904.0978 1.5349 906.8057 1.0753 943.5163 1.2789 948.5214 0.7211 952.1641 1.0885 993.6299 2.2009 996.2967 0.0835 1000.9909 1.0965 1005.3793 0.5720 1008.3522 0.9633 1013.4852 0.4789 1015.6300 23.1617 1022.0890 1.0933 1033.0112 3.5964 1043.0536 1.4195 1046.6982 2.6980 1049.9820 0.6082 1060.0973 0.1240 1061.4816 2.8939 1064.8886 0.0355 1066.9330 0.1600 1071.4862 10.5524 1073.3144 1.7201 1075.3175 0.2666 1076.6646 0.7546 1077.7361 8.2272 1081.7083 21.1293 1090.3568 8.7669 1104.7224 18.2591 1119.4485 0.4503 1126.2545 34.9124 1134.1159 1.0253 1143.1500 0.7289 1150.7490 1.1881 1193.6101 417.2059 1196.3753 14.9861 1204.3756 30.9504 1223.7790 0.0234 1240.1098 2.5593 1242.9874 36.3817 1246.4319 1.8367 1248.9289 0.3184 1257.1763 0.6623 1277.4089 51.5218 1279.7399 3.1465 1281.8333 1.5889 1285.1525 5.3211 1292.3744 2.7825 1310.1481 0.9178 1311.8049 32.4020 1318.7156 0.4709 1322.8730 0.4415 1329.2385 3.3074 1332.3570 0.2212 1338.0645 0.4647 1338.5173 0.0739 1340.4439 0.1806 1343.5818 0.3102 1345.3516 43.4377 1346.1533 5.7795 1349.4726 0.3109 1351.3782 0.0981 1353.9510 0.2117 1354.8760 0.0791 1356.2670 0.0828 1357.7458 1.2086 1358.3786 0.0624 1373.2779 0.1495 1376.5164 32.1085 1393.0065 2.2858 1402.0320 33.4333 1408.6342 0.5568 1419.2622 1.4588 1419.8579 17.1800 1423.3647 0.3419 1426.0488 4.0167 1427.8333 7.1290 1428.6983 0.9412 1428.9465 7.9001 1440.1556 1.0097 1442.7666 12.0330 1442.8536 1.2762 1487.7985 8.6921 1509.0743 2.8548 1510.0738 0.1424 1512.5617 0.3695 1513.5312 0.0589 1514.8622 0.1487 1514.9313 0.1128 1516.1958 0.0989 1516.8064 0.0263 1517.4067 0.5413 1518.0718 0.9189 1520.0670 0.0020 1523.5412 0.6518 1526.4754 0.7504 1528.9832 0.7757 1529.0243 5.0816 1530.1325 5.7445 1530.2996 1.2132 1534.6746 0.6347 1536.6438 1.2435 1541.6335 3.2066 1541.8947 0.3513 1542.5404 2.5870 1545.4270 5.0626 1548.6122 4.0554 1754.2233 0.0042 1841.3191 304.2736 3005.3920 37.1396 3006.3993 5.5129 3008.8009 2.3259 3009.9266 0.8413 3011.0134 1.5017 3012.6749 3.8133 3014.0815 1.7935 3014.3326 3.2330 3014.9434 1.0012 3015.9343 0.3298 3019.9870 0.8433 3020.3531 0.0581 3023.7563 0.9378 3026.2339 19.5509 3027.3698 11.9726 3027.9790 45.1243 3029.4681 126.1883 3029.6953 208.2058 3031.2564 0.0567 3032.1991 1.9286 3034.0431 31.3380 3034.2602 4.4294 3034.3999 1.2524 3039.0549 6.2694 3039.3888 1.2351 3040.9640 44.9921 3042.0131 35.3700 3044.8345 16.0332 3047.9623 6.8728 3049.1734 0.8840 3052.8263 43.2263 3055.1388 9.3829 3055.9538 2.9086 3058.4815 6.4628 3060.3228 2.8658 3060.9462 35.5568 3068.0580 17.8234 3069.5490 1.1590 3071.3342 3.5209 3075.2218 54.6213 3077.2998 194.6965 3079.9379 125.9686 3101.0871 35.2151 3102.8099 100.9526 3105.5414 73.9949 3107.0628 63.7934 3110.1959 45.8611 3111.0863 45.6241 3120.9133 0.2684 3126.5886 70.1332 > 0.24723 GHz 0.01653 GHz 0.01555 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$