NIST 07211511293D 1 1.00000 -984.02946 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 77 76 0 0 0 0 0 0 0 0999 V2000 7.6138 0.5155 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 -7.1922 3.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 -5.8287 3.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -4.9603 2.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8109 -3.5944 2.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 -2.7220 1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 -1.3833 1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4634 -0.3169 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6962 0.6215 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0887 0.0556 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2168 1.0397 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7438 1.4992 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1373 0.9799 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2685 1.9671 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -1.0055 -1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 0.6062 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -0.0278 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 -0.0788 -2.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6591 1.4511 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7906 2.4424 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1792 1.9292 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3103 2.9241 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6976 2.4134 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8286 3.4101 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2095 2.8932 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7925 -0.4334 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6463 0.2750 -1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5433 -7.7872 4.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 -7.0785 2.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9839 -7.7717 2.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 -5.9760 3.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6909 -5.2875 4.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0869 -4.8121 1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 -5.5033 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8591 -3.7448 2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 -3.0555 3.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 -2.5624 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2199 -3.2783 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1216 -0.9035 2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5466 -1.6315 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5512 1.5272 -0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6891 0.9653 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2601 -0.8825 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1567 -0.1986 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0419 1.9905 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1796 1.2769 1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7210 1.7325 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5588 2.4511 -0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1551 0.7402 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3263 0.0312 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2574 2.2021 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0748 2.9175 -0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6245 -1.6626 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3685 -1.6724 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3063 1.1316 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2804 1.3899 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9460 0.7541 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3303 -0.5899 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 -0.7065 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5909 -0.6709 -3.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3936 0.5957 -2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 0.5401 -2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6660 1.2097 -1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8567 0.5040 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7885 2.6808 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5896 3.3907 -0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1781 1.6856 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3834 0.9837 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3145 3.1656 1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1036 3.8703 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6926 2.1688 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9074 1.4689 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8362 3.6525 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6184 4.3542 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9944 3.6275 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2435 2.6743 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4639 1.9685 -0.0125 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 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 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 15 1 0 0 0 0 8 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 19 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 18 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 20 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 21 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 21 22 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 23 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 23 24 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 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2015-07-21 > R415824 > B3LYP/6-31G* > 0.0465 debye > -984.029459636 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 8.9771 0.0001 15.1768 0.0005 23.1221 0.0002 32.1907 0.0002 36.1930 0.0008 49.9338 0.0007 50.6071 0.0020 54.5969 0.0006 62.7636 0.0000 66.0322 0.0074 80.7916 0.0084 81.7681 0.0053 90.7085 0.0019 96.4316 0.0041 107.4937 0.0041 115.8698 0.0121 121.5638 0.0007 129.8586 0.0127 132.5955 0.0004 146.1218 0.0047 151.1347 0.0006 154.7361 0.0139 160.6149 0.0009 162.2389 0.0147 174.5836 0.0038 176.4430 0.0035 182.3607 0.0411 205.6184 0.0176 219.1124 0.0075 246.0788 0.0026 248.7601 0.0789 251.1398 0.0013 251.8580 0.0011 268.0800 0.0559 281.6860 0.0651 302.7098 0.0946 320.8077 0.0594 330.1265 0.0188 359.6159 0.0609 374.1026 0.0224 392.1956 0.0958 432.0019 0.3140 447.1008 0.4005 447.8826 0.2773 471.1377 0.3410 507.0740 0.0951 518.5620 0.1541 521.3392 0.2821 603.5746 1.0569 711.5324 0.6013 735.8862 2.1735 737.4633 3.1796 737.9414 4.2110 739.0106 3.7048 741.5606 0.4377 747.6381 0.1564 751.9193 0.5568 768.8373 0.6530 784.0958 1.9699 793.8503 1.1526 803.2660 3.1503 810.3224 1.3945 843.6991 0.1587 874.3403 1.1748 887.4371 0.5723 904.9974 1.0964 905.1340 1.1199 925.1702 1.6453 931.8245 0.3409 967.0802 2.1678 967.8066 0.3613 988.1928 0.0199 996.9474 0.9489 997.6559 0.5182 1010.3516 1.2255 1017.0455 0.2022 1023.1217 0.6317 1028.8675 0.0737 1030.3793 0.4929 1043.4000 0.4177 1044.9329 0.3027 1046.8416 0.8451 1056.3069 0.2747 1061.1661 0.3730 1066.3502 0.0152 1068.5197 0.1469 1069.8546 0.2426 1071.8193 0.2977 1073.0035 0.4045 1074.5568 0.0077 1075.8843 0.1103 1078.5853 0.1741 1091.5991 0.4780 1102.6426 0.0755 1118.7022 0.7829 1135.5795 2.4371 1147.9884 1.1973 1152.5457 1.4143 1198.0232 4.3911 1212.4269 0.6206 1219.6111 0.4047 1226.1057 1.0657 1233.8349 4.1145 1243.7126 0.2183 1247.4420 0.1932 1261.0613 0.4900 1268.0374 0.0596 1273.6127 2.4482 1287.8615 0.5853 1293.5753 0.3050 1304.3295 0.0905 1312.1838 0.3447 1315.7672 0.1261 1324.0670 1.2872 1330.9865 1.7101 1333.1744 0.6260 1337.1489 0.5363 1339.4928 1.0986 1342.8187 0.2036 1343.8979 0.2360 1347.0506 0.1108 1348.7302 0.0237 1349.6805 0.1380 1350.2015 0.2616 1355.9683 0.2373 1356.2987 0.1277 1359.8118 0.3293 1366.2442 3.8376 1371.0734 3.5846 1386.4073 2.1514 1390.9997 0.2685 1401.5277 1.1074 1406.4246 0.6683 1411.2241 2.0946 1421.6434 0.1996 1423.8117 1.1923 1424.4415 0.1971 1425.3441 1.5138 1426.7158 0.2891 1428.8785 0.0206 1429.3658 0.4073 1440.3949 1.8909 1440.9376 2.0221 1443.1806 0.9729 1445.4196 1.8313 1505.0204 0.2169 1511.4239 0.5840 1512.1183 0.0595 1512.5850 0.0951 1513.8586 0.0729 1514.5529 0.2262 1514.9265 0.3174 1516.4239 0.3062 1516.9024 0.1440 1517.5471 0.1276 1520.3346 0.0771 1523.0009 1.6152 1524.2161 2.9910 1525.9344 1.2145 1529.0852 1.3835 1530.2069 5.1721 1530.3142 6.6947 1530.4948 2.8429 1532.0386 2.5812 1534.9361 1.6550 1536.2480 1.6782 1538.6325 4.0717 1540.3494 2.3203 1541.9435 6.0032 1543.5675 0.9596 1545.3043 0.7325 1546.3664 4.3736 1547.5294 2.2509 3008.6520 0.0770 3009.0689 0.0167 3009.7714 0.3263 3010.2129 0.1904 3010.6533 0.6069 3011.6779 0.3080 3013.1700 1.3830 3013.6563 0.7728 3014.4825 1.8005 3015.3601 7.5712 3017.3649 7.4385 3018.3699 13.4162 3022.4680 2.8473 3026.5356 38.0936 3027.5680 33.2036 3027.9645 42.3259 3029.3509 205.6524 3030.1872 2.3505 3030.4384 1.0308 3031.0973 0.1173 3032.1874 1.1723 3033.2936 27.9738 3033.5545 103.6134 3037.3100 0.2171 3040.5501 26.3656 3040.9291 26.5387 3041.4646 43.9891 3042.4906 18.9432 3044.3607 4.6979 3045.3300 19.8387 3048.0993 17.0277 3049.8199 13.3428 3050.5434 15.6755 3051.4633 13.1208 3055.2925 26.1821 3057.9183 3.1575 3063.4017 43.3549 3065.2474 0.1752 3066.8688 39.6255 3071.6094 4.8731 3076.9976 130.3393 3080.0706 63.0787 3081.2237 231.5553 3095.0866 92.7441 3105.6605 79.0827 3106.0292 70.0468 3106.9499 23.9546 3110.0429 45.4936 3110.2811 45.9645 3111.4812 45.5002 3121.0756 62.5373 3126.3617 42.3272 > 0.32129 GHz 0.03008 GHz 0.02812 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$