NIST 06181523153D 1 1.00000 -1658.65364 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 63 63 0 0 0 0 0 0 0 0999 V2000 6.4872 1.9514 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3959 1.6203 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 1.3729 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8833 3.0187 -0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0399 0.7068 1.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8422 0.4715 0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7638 0.1473 1.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4492 -0.0750 1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8993 -2.8134 -13.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2697 -2.9757 -11.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7860 -4.3430 -14.1985 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3720 -1.6834 -11.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4094 2.9484 -2.2712 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5638 3.9629 -0.6690 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7456 -1.8137 -9.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8533 -0.5308 -8.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2222 1.6935 -2.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8799 1.7985 -4.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7159 0.5192 -5.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3523 0.6284 -6.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2243 -0.6518 -7.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 -0.2728 2.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 -0.2981 0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6112 -3.9455 -5.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 -3.4971 -3.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 -2.3270 -3.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4623 -1.8744 -1.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2736 -0.7019 -1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3703 2.0982 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4911 1.6678 -0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7495 0.4488 2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4557 -0.5311 2.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3995 -2.0389 -13.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9630 -2.5735 -13.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7666 -3.7983 -11.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2177 -3.2642 -11.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8825 -0.8612 -11.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4286 -1.3962 -10.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2299 -2.6409 -9.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -2.0954 -9.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3746 0.2974 -9.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9127 -0.2534 -8.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6538 0.8723 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1455 1.5104 -3.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4452 2.6543 -4.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9448 2.0246 -4.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1638 -0.3295 -4.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6469 0.2822 -5.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8911 1.4661 -7.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4158 0.8861 -6.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6948 -1.4869 -6.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1615 -0.9165 -7.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0105 -4.7801 -5.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5413 -3.1285 -5.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6572 -4.2748 -5.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1801 -4.3440 -3.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -3.2070 -3.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8965 -1.4803 -3.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0049 -2.6177 -3.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5235 -2.7048 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4073 -1.5770 -1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2205 0.1485 -1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3264 -0.9761 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 4 13 1 0 4 14 2 0 6 8 1 0 8 22 2 0 8 23 1 0 9 10 1 0 9 11 1 0 10 12 1 0 12 15 1 0 13 17 1 0 15 16 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 23 28 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 1 2 1 0 2 5 2 0 5 7 1 0 7 6 2 0 6 3 1 0 1 3 2 0 2 29 1 0 3 30 1 0 5 31 1 0 7 32 1 0 9 33 1 0 9 34 1 0 10 35 1 0 10 36 1 0 12 37 1 0 12 38 1 0 15 39 1 0 15 40 1 0 16 41 1 0 16 42 1 0 17 43 1 0 17 44 1 0 18 45 1 0 18 46 1 0 19 47 1 0 19 48 1 0 20 49 1 0 20 50 1 0 21 51 1 0 21 52 1 0 24 53 1 0 24 54 1 0 24 55 1 0 25 56 1 0 25 57 1 0 26 58 1 0 26 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 28 63 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. > 2015-06-18 > U356416 > B3LYP/6-31G* > 3.3758 debye > -1658.65363867 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 6.1360 0.2899 12.0630 0.6304 18.4659 0.7141 23.3003 0.3765 29.2974 0.1984 34.1192 0.4646 38.2926 0.2373 42.3953 0.5842 51.0919 1.8118 56.2964 1.8578 57.4942 1.8564 76.2789 0.9429 83.7035 0.5603 94.6195 0.6426 100.2662 0.1063 107.7507 3.7983 115.2156 0.2661 125.6086 0.7435 133.8773 2.3988 141.0460 0.2401 143.8980 0.8318 152.3894 2.1743 160.7528 0.8537 165.5632 0.5899 170.0105 0.0577 177.4589 1.4201 203.6526 0.8073 232.2780 1.6340 247.3490 0.0049 258.5006 0.5837 276.7883 1.5287 282.9854 0.6547 303.7125 3.8763 335.8134 3.7149 365.4506 0.2780 393.0228 0.7140 402.4436 8.3383 409.7150 1.6979 432.4663 0.7190 443.5060 2.2730 471.4135 1.1924 495.1775 1.8117 501.5939 1.1987 549.9339 6.5054 616.1203 2.2166 645.4595 23.0824 649.3938 25.5220 688.5094 0.3843 722.2957 1.6018 733.5254 52.5930 739.0993 16.7018 739.4757 33.8690 742.6259 0.5656 744.1741 5.6594 752.5337 3.1288 771.1576 0.0824 781.5880 0.0550 783.3457 11.5026 806.7665 0.7532 844.5694 7.6159 852.1778 1.1020 860.1920 0.0929 871.9432 1.2123 910.1919 0.5803 921.6416 1.2755 947.7921 10.5125 960.0271 1.3753 989.5809 1.2708 993.6037 3.1220 997.2209 2.6569 999.3881 1.7011 1000.5170 0.5709 1016.7044 13.9181 1023.3411 9.4506 1027.9226 11.5257 1036.1194 4.9537 1039.2411 28.8229 1045.0012 10.9202 1051.1381 3.2936 1062.9372 3.5150 1064.1949 0.5114 1070.0342 0.9404 1071.0753 2.6814 1073.3548 0.1427 1084.8458 2.5863 1113.9462 264.2994 1119.6649 12.6001 1125.5238 0.8121 1130.6931 0.5221 1147.7800 34.4775 1156.8133 228.8254 1197.2454 48.1599 1205.2949 2.9904 1211.8413 15.1741 1234.2792 11.7046 1236.8538 34.3096 1248.0109 46.6565 1263.6347 49.6731 1267.7670 6.7147 1276.4609 27.4821 1285.9645 5.5060 1302.3459 8.6364 1305.5503 39.4637 1317.0834 258.3766 1325.8237 336.2833 1331.6790 73.6420 1334.1641 7.8048 1336.9845 5.4807 1339.0218 31.3418 1341.5311 1.6390 1344.0720 1.8877 1347.9476 10.2110 1352.0246 3.4318 1356.2048 0.1158 1358.3792 2.2158 1367.5006 3.5634 1370.6168 9.5482 1371.5274 7.2300 1398.9568 8.1539 1419.2236 2.4366 1422.5431 1.7299 1428.5563 0.1445 1429.6969 0.1325 1437.5996 4.4776 1441.2779 6.9819 1444.5798 4.2062 1461.5011 3.6835 1513.3226 0.0116 1513.8490 0.0085 1515.5777 0.3123 1516.6584 0.5788 1518.0691 1.1258 1518.7599 0.0580 1519.1568 0.3132 1523.1518 0.0161 1526.5777 0.2960 1529.0017 0.5325 1530.2526 6.8217 1530.6555 1.5495 1537.1238 0.6021 1538.7944 1.7318 1543.4152 0.6350 1545.3608 7.7278 1547.8434 2.3736 1637.3461 1.2055 1654.8651 9.7473 1814.7776 328.0705 1820.4306 345.5058 3011.7663 16.3868 3012.2120 2.5337 3014.7054 2.5481 3015.7730 1.5656 3018.3865 0.5298 3024.2844 0.2253 3030.3774 147.5737 3032.3890 20.9411 3035.0735 0.1925 3037.8064 0.8857 3038.2549 5.6133 3041.4970 23.9547 3042.4853 0.2165 3043.4026 38.7363 3045.8387 5.5097 3052.5272 3.5611 3053.7233 107.0520 3054.2567 30.3658 3055.1831 11.1663 3066.4011 15.5988 3066.8089 0.5071 3077.6687 102.1986 3086.8977 2.5184 3087.5620 23.5444 3096.1990 46.9769 3099.3284 25.3139 3107.2444 28.6913 3111.2246 9.4646 3112.9517 127.1257 3115.9669 42.1857 3157.6107 19.0835 3203.5760 7.4345 3224.6827 1.1028 3227.5904 4.6994 3229.7597 5.0070 > 0.20280 GHz 0.03863 GHz 0.03365 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$