NIST 07221504393D 1 1.00000 -1023.34183 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 80 79 0 0 0 0 0 0 0 0999 V2000 7.6622 -0.2118 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8905 2.0955 6.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 1.2395 5.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 0.0296 5.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4892 -0.8318 3.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4338 -2.0445 3.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3746 -2.9596 2.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 -2.1508 1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9002 -1.2408 1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1008 -0.5872 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2679 0.4114 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8015 0.8038 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1984 0.1860 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3386 1.2002 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7349 0.5786 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8764 1.5916 -0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2721 0.9671 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4144 1.9796 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8098 1.3536 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9524 2.3663 -0.3411 C 0 0 0 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0.5659 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8977 0.8490 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8428 3.1530 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8645 2.8731 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4592 0.9571 -0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4356 1.2320 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4651 2.2818 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4195 3.5356 0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4421 3.2616 -1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2467 -2.7409 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9626 -4.1262 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4008 -3.7051 2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1573 -4.8900 1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4622 -5.5339 3.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8493 -5.1289 4.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1805 -3.9883 4.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3494 -4.7504 3.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 -5.4136 3.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3728 -3.9950 4.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 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 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 17 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 18 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 19 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 20 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 21 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 22 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 23 26 1 0 0 0 0 23 71 1 0 0 0 0 23 72 1 0 0 0 0 24 25 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 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. > 2015-07-22 > R415735 > B3LYP/6-31G* > 0.0772 debye > -1023.34183044 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 9.1138 0.0005 13.4187 0.0001 20.5678 0.0011 26.8762 0.0010 35.3945 0.0001 37.1188 0.0008 44.1301 0.0016 52.0132 0.0007 60.6943 0.0006 67.1166 0.0006 75.5404 0.0016 81.5144 0.0042 86.0928 0.0058 93.0125 0.0102 95.0913 0.0039 107.4183 0.0065 119.1090 0.0032 125.1271 0.0052 133.1004 0.0109 137.1929 0.0105 142.7547 0.0051 152.8111 0.0015 167.2215 0.0032 168.8807 0.0086 172.8846 0.0260 173.4628 0.0036 176.6709 0.0018 203.4945 0.0075 216.8546 0.0163 221.0761 0.0317 227.2824 0.0428 246.4776 0.0971 248.6869 0.0004 252.0804 0.0012 270.7701 0.0733 289.8170 0.0673 298.4935 0.0064 322.2214 0.1210 328.3676 0.0364 333.0677 0.1099 366.1823 0.1592 378.7589 0.0703 407.5672 0.0585 421.3630 0.1399 439.4102 0.0680 453.9231 0.1782 489.2602 0.7068 502.8857 0.6958 511.5864 0.0328 535.2281 0.4784 592.5501 0.8499 720.0306 0.8812 736.0096 6.0277 738.0659 1.6733 738.9477 4.0566 739.1402 2.8454 742.2290 1.1660 748.3014 0.3141 759.6409 0.5134 763.8691 0.4654 774.2436 1.7026 784.6798 0.1772 795.2743 3.8621 813.6906 0.6249 830.0318 0.9873 854.9341 1.9754 870.8384 0.0681 904.7558 0.8756 904.9831 2.4114 909.6589 1.3191 915.2822 0.7512 922.1216 0.8683 950.9571 1.2021 971.6277 1.2215 988.7747 1.0445 992.6807 0.1819 995.8921 0.1170 1006.8052 0.1826 1013.3084 2.4779 1020.6246 0.1602 1026.2860 0.2582 1037.0252 0.6947 1038.9936 0.6719 1044.2574 0.0828 1046.5413 0.5910 1051.1239 0.3413 1060.6446 1.3843 1067.1456 0.0504 1069.8947 0.3270 1070.7717 0.2591 1071.6948 0.1030 1073.6597 0.1632 1074.0927 0.0102 1076.1720 0.1393 1079.2548 0.6906 1089.5317 0.8379 1096.5113 0.6096 1100.3918 1.4979 1125.0505 1.6892 1134.8028 0.7509 1150.2460 1.0161 1152.8391 1.2648 1187.9808 1.8604 1204.7712 2.8549 1218.3923 0.2645 1225.0734 0.1482 1234.2725 4.9373 1241.9299 0.4046 1247.0727 1.3330 1254.6551 0.8254 1266.1640 0.3547 1272.2652 0.2468 1286.3903 1.2822 1292.3062 0.0408 1296.2803 1.5821 1306.4039 0.0928 1316.7972 0.2721 1319.6135 0.3714 1324.5889 0.7371 1327.2453 2.1436 1335.5830 0.1951 1339.0491 0.0436 1342.9573 0.2622 1344.9749 1.0304 1346.2295 0.2057 1351.1005 0.2905 1352.1192 0.9677 1354.2620 1.5377 1354.9880 0.9199 1357.6962 2.1393 1358.1813 0.0619 1359.8355 1.7101 1360.9487 1.6307 1377.4863 2.4501 1381.3692 0.1551 1383.9052 4.1001 1401.8849 3.7631 1402.4044 3.1346 1413.1543 0.9601 1417.1197 1.2066 1418.1217 0.3937 1425.1289 2.8632 1425.8960 0.1906 1426.1997 0.0741 1427.3298 8.0003 1428.7464 0.0447 1429.6365 1.1367 1436.7185 1.5385 1440.5194 1.9285 1441.8394 0.9919 1446.0574 3.6273 1507.1729 1.3680 1511.8854 0.9671 1512.0750 0.4382 1512.8932 0.0614 1513.1375 0.1723 1514.1839 0.1741 1515.1354 0.0105 1515.7106 0.5107 1516.5398 0.7703 1517.6478 0.0485 1518.5536 0.8922 1520.5524 0.1803 1522.0276 3.5363 1524.5948 1.0371 1524.9888 0.2268 1529.8060 4.7874 1530.1920 2.9984 1530.2917 3.2253 1530.7437 2.0098 1531.5762 2.5116 1535.4691 0.3665 1537.3731 4.4846 1539.2094 5.6202 1540.3983 0.4850 1541.4732 6.0554 1543.9079 0.1989 1545.4455 3.0478 1546.1618 5.4753 1546.9180 2.7855 3009.4085 0.2566 3009.7084 0.0648 3010.6166 0.3130 3010.7698 0.1713 3011.4782 1.7526 3011.5794 4.5982 3012.9230 3.6805 3013.1079 1.5506 3014.4397 2.8605 3016.3824 1.4142 3018.0979 17.1052 3020.5343 6.1162 3022.5999 18.8428 3024.4424 3.4697 3024.4927 5.6056 3026.3560 2.1082 3027.6612 31.3670 3029.7099 301.4449 3030.8020 0.1779 3030.9603 1.2911 3032.1161 6.6597 3032.5712 38.2724 3034.9156 3.6860 3035.2376 3.3471 3036.3942 48.2299 3038.8764 9.2422 3040.7497 32.8990 3041.3036 46.4570 3041.9647 68.2756 3042.8340 2.6745 3045.3618 13.9736 3046.7014 15.2464 3049.0155 2.6628 3050.4557 18.9071 3054.3106 13.3275 3055.8243 22.4533 3056.1430 19.6390 3062.9211 9.2366 3063.3840 2.7269 3066.1370 15.8286 3068.5382 27.6957 3070.1659 21.3501 3075.6806 6.2837 3079.2157 398.4951 3083.8804 98.8321 3087.9774 81.6164 3105.3141 73.5017 3106.0259 69.9922 3107.4494 40.2694 3109.8677 48.7367 3110.3059 45.5948 3111.8216 49.3940 3124.9221 52.0651 3142.4465 31.9564 > 0.28967 GHz 0.02874 GHz 0.02804 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$