NIST 07171500003D 1 1.00000 -1259.23008 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 98 97 0 0 0 0 0 0 0 0999 V2000 15.9977 3.3124 8.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5784 2.7774 7.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6046 3.1398 9.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9826 2.9532 7.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1874 2.5475 8.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3997 3.4935 7.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3424 3.0246 7.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3872 3.1240 6.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4136 2.1171 6.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8025 3.6705 6.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5603 2.5931 5.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7922 3.2953 5.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1540 1.9761 5.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2057 3.8474 5.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1798 2.3018 6.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1972 3.4708 4.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7715 1.7383 6.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6088 4.0281 4.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 2.0519 7.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6016 3.6533 3.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3811 1.4838 6.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0114 4.2153 3.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3944 1.7989 8.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0051 3.8442 2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 1.2233 7.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4134 4.4100 2.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9514 1.5811 8.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4080 4.0432 1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 0.9797 10.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8155 4.6104 1.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1182 1.2990 11.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8025 4.2424 0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9587 4.4063 8.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3785 2.9236 9.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2058 3.1698 6.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6169 1.6835 7.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0417 2.8120 10.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5262 4.2354 9.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0247 1.8591 6.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5996 3.3373 6.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2508 1.4493 8.9331 H 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 23.8143 3.8309 3.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2485 2.3750 4.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8354 0.6480 5.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3743 2.1361 5.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 25.5566 5.1239 4.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 25.9917 3.6683 5.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1855 1.6565 8.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7205 3.1422 7.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6564 2.5576 3.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2177 4.0112 2.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 1.8766 6.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4481 0.3932 6.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 28.3957 3.8566 4.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 27.9554 5.3109 3.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3201 2.8900 8.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8004 1.4128 9.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 29.0630 2.7487 2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 28.6202 4.2018 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 0.1285 7.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 1.5818 6.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 30.7989 4.0509 3.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 30.3544 5.5053 2.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8821 2.6760 9.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 1.2431 8.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 31.0236 4.4023 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 31.4688 2.9480 1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 1.3455 10.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3267 -0.1109 10.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 32.7544 5.7046 2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 33.2005 4.2498 2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 2.3818 11.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3343 0.8580 12.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8521 0.9108 11.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 33.9107 3.1544 0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 34.7972 4.6609 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 33.4633 4.6213 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 5 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 6 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 7 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 8 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 9 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 10 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 11 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 12 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 13 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 14 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 15 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 14 16 1 0 0 0 0 14 59 1 0 0 0 0 14 60 1 0 0 0 0 15 17 1 0 0 0 0 15 61 1 0 0 0 0 15 62 1 0 0 0 0 16 18 1 0 0 0 0 16 63 1 0 0 0 0 16 64 1 0 0 0 0 17 19 1 0 0 0 0 17 65 1 0 0 0 0 17 66 1 0 0 0 0 18 20 1 0 0 0 0 18 67 1 0 0 0 0 18 68 1 0 0 0 0 19 21 1 0 0 0 0 19 69 1 0 0 0 0 19 70 1 0 0 0 0 20 22 1 0 0 0 0 20 71 1 0 0 0 0 20 72 1 0 0 0 0 21 23 1 0 0 0 0 21 73 1 0 0 0 0 21 74 1 0 0 0 0 22 24 1 0 0 0 0 22 75 1 0 0 0 0 22 76 1 0 0 0 0 23 25 1 0 0 0 0 23 77 1 0 0 0 0 23 78 1 0 0 0 0 24 26 1 0 0 0 0 24 79 1 0 0 0 0 24 80 1 0 0 0 0 25 27 1 0 0 0 0 25 81 1 0 0 0 0 25 82 1 0 0 0 0 26 28 1 0 0 0 0 26 83 1 0 0 0 0 26 84 1 0 0 0 0 27 29 1 0 0 0 0 27 85 1 0 0 0 0 27 86 1 0 0 0 0 28 30 1 0 0 0 0 28 87 1 0 0 0 0 28 88 1 0 0 0 0 29 31 1 0 0 0 0 29 89 1 0 0 0 0 29 90 1 0 0 0 0 30 32 1 0 0 0 0 30 91 1 0 0 0 0 30 92 1 0 0 0 0 31 93 1 0 0 0 0 31 94 1 0 0 0 0 31 95 1 0 0 0 0 32 96 1 0 0 0 0 32 97 1 0 0 0 0 32 98 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. > 2015-07-17 > 544-85-4 > B3LYP/6-31G* > 0.0249 debye > -1259.23008463 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 6.5316 0.0001 8.6562 0.0002 11.2046 0.0003 17.0144 0.0007 21.2810 0.0005 25.6356 0.0000 28.9740 0.0012 33.4891 0.0003 42.5656 0.0030 45.3776 0.0020 48.1915 0.0042 53.5600 0.0028 54.9093 0.0031 70.9607 0.0004 74.3930 0.0050 78.4302 0.0039 79.6982 0.0144 85.8018 0.0001 89.0065 0.0140 95.5853 0.0141 103.1415 0.0024 108.0956 0.0002 117.7215 0.0021 119.6670 0.0191 125.3393 0.0083 125.8987 0.0068 129.1664 0.0008 141.7112 0.0052 148.9497 0.0007 151.7437 0.0391 160.0210 0.0243 162.8656 0.0117 166.3725 0.0061 171.2428 0.0142 175.3398 0.0072 179.5778 0.0123 180.1828 0.0008 206.4159 0.0006 218.7602 0.0503 238.2606 0.0043 246.2664 0.0198 248.2083 0.0023 259.6336 0.2109 266.2283 0.0204 271.9186 0.0170 295.6631 0.1146 299.0650 0.0208 326.2971 0.0331 347.7411 0.0201 358.9937 0.0138 396.9442 0.0193 418.5081 0.0235 425.2056 0.0503 448.4861 0.1093 463.6499 0.0400 481.0173 0.0271 495.0821 0.3904 497.6255 0.1705 519.9302 0.0142 525.4099 0.1552 537.0967 0.0693 734.2165 4.5500 736.3914 3.7896 737.2642 0.0697 737.3498 0.2275 737.9311 11.2674 739.1657 0.0936 742.1892 0.8900 743.0256 1.7391 749.7005 0.0091 752.2182 2.2086 760.7698 0.5969 766.8498 0.6523 775.5098 0.0310 781.6908 0.0273 802.7315 0.4369 811.1247 0.3664 831.7890 0.0340 855.2548 1.1937 858.7891 0.7366 862.7141 0.7320 865.8716 0.3710 897.7193 0.3047 904.5574 1.4520 911.1574 1.0895 932.4967 0.1500 945.6144 0.0297 954.9696 0.6419 967.2840 0.1884 975.2355 0.1549 982.2058 0.1446 984.7516 0.0614 990.7481 0.1177 997.3596 0.4094 1005.2800 0.2263 1013.3516 0.1445 1015.5238 0.1025 1018.1196 0.4986 1026.0145 0.8439 1032.3340 0.2550 1037.1200 0.4610 1038.9976 0.1320 1046.9730 0.2535 1052.4347 0.0161 1053.2161 0.3296 1058.0103 0.1584 1064.9581 0.1368 1066.3077 0.3387 1069.3361 0.1486 1070.7147 0.0112 1071.6913 0.0737 1072.0726 0.0115 1073.4692 0.0336 1074.0287 0.0982 1074.4072 0.0066 1075.3555 0.1510 1090.0037 0.5553 1091.5919 1.0281 1092.9673 0.3531 1102.4957 0.0395 1110.4340 0.4527 1113.6998 0.2651 1131.4447 0.3488 1151.2711 1.6967 1153.5206 0.8076 1195.1990 0.0446 1205.8909 0.6122 1218.0897 1.5863 1219.9892 0.0828 1229.1267 0.6463 1229.7119 2.0904 1238.3816 0.8676 1242.3811 1.4796 1251.0224 0.2028 1255.7505 1.2829 1260.6568 0.6328 1270.1307 1.5303 1273.3159 0.7922 1280.8180 0.3841 1286.4084 0.8363 1291.2075 0.4325 1296.2397 0.1392 1308.6466 0.2313 1311.7486 3.5305 1314.3801 0.5839 1315.9413 0.0871 1325.5086 0.6432 1332.0390 0.4095 1335.0297 0.0441 1335.2459 0.3386 1338.2490 0.1310 1339.0483 0.0905 1340.6470 0.1771 1342.7545 0.2237 1344.0491 0.6172 1346.7484 0.3592 1347.4210 0.1495 1350.0927 0.0812 1351.5669 0.7211 1352.8441 0.1945 1353.2217 0.5027 1355.4934 0.0367 1356.4944 0.2582 1356.7560 1.2658 1357.9813 0.3011 1358.2100 2.6485 1358.9254 4.3324 1367.9962 1.0545 1374.7137 0.0731 1391.6038 1.0059 1396.9951 0.3377 1399.4070 0.2111 1402.8522 11.5259 1406.2006 0.3988 1414.0276 0.0743 1417.7449 2.0724 1421.5018 2.0025 1424.7917 2.4797 1425.2272 3.9285 1425.7711 0.3608 1426.7693 1.7598 1427.3710 5.0128 1428.5976 0.6169 1429.0744 0.0661 1429.4400 1.3895 1431.4670 0.2668 1441.0741 0.9807 1441.1030 1.2021 1510.3807 1.6339 1510.6183 0.1288 1512.3096 1.3696 1512.4151 0.0335 1512.6765 0.0428 1513.5134 0.0170 1514.2146 0.1115 1514.3440 0.2798 1515.2399 0.2551 1515.8485 0.4520 1516.2022 0.1531 1517.0314 0.7487 1517.2974 0.0815 1517.8039 0.0566 1519.9490 0.7575 1521.0825 1.2442 1521.4875 1.1842 1522.4543 0.2555 1524.6342 0.1071 1525.0140 1.1373 1526.3563 0.6163 1528.5898 0.6538 1529.5865 5.6886 1529.8528 5.6641 1532.6935 0.0529 1533.3936 2.7542 1536.3554 0.1925 1536.6415 0.8897 1540.1561 0.0103 1541.1019 3.4267 1543.0629 1.3030 1544.3088 2.8927 1545.2400 0.0074 1546.6081 7.2107 3008.3577 0.1939 3008.6216 0.0173 3008.9453 0.6707 3009.0202 1.9344 3009.4454 0.7647 3009.4891 0.1206 3010.0563 0.1760 3010.8505 0.6522 3011.1969 3.4641 3011.6858 2.9792 3012.4294 0.0544 3013.0972 5.3219 3013.3626 1.5850 3014.5311 0.3223 3014.5899 0.7602 3015.1804 0.9564 3016.0051 11.7193 3017.5025 2.7483 3018.3804 0.0349 3018.7779 15.9655 3020.7357 0.7597 3021.6791 0.2001 3022.1318 5.2930 3023.7437 10.8252 3026.2972 10.9093 3027.0955 159.1167 3028.3034 50.3782 3028.4391 35.5794 3029.3382 35.3707 3029.6296 448.8538 3030.0949 0.2865 3030.1475 2.0332 3030.3142 0.1397 3030.7947 1.4503 3031.4566 13.0431 3032.2306 2.6998 3034.6237 2.6601 3037.1547 2.0105 3037.8917 3.8578 3040.4852 34.0644 3040.7458 7.0836 3040.9047 46.2846 3041.8850 40.8336 3043.4521 12.7303 3044.6335 18.1388 3045.3452 9.4811 3047.9746 3.2473 3053.3366 4.9758 3056.8355 22.5787 3058.0298 18.6760 3059.4599 0.9455 3061.3262 62.4890 3064.7503 7.9596 3069.5140 3.2763 3070.3848 49.8364 3071.6705 3.7099 3073.6437 15.4247 3074.3675 9.3248 3077.3754 31.3481 3079.1674 724.7498 3079.5289 14.1181 3093.3106 111.6543 3105.3950 70.9443 3105.9165 68.7234 3110.0565 45.0933 3110.0661 46.5960 > 0.56105 GHz 0.01010 GHz 0.00995 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$