NIST 07171523513D 1 1.00000 -930.65458 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 52 52 0 0 0 0 0 0 0 0999 V2000 9.1234 9.9956 0.4207 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6212 9.8255 1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7274 8.6070 1.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1493 8.4192 3.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5081 7.8201 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6695 6.5732 0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5022 5.3264 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6526 4.0592 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4867 2.8115 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6498 1.5591 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0944 1.2036 -1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2902 0.0722 -1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0122 -0.7498 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5649 -0.3933 0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3697 0.7382 0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1707 -1.9962 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0306 10.9586 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3345 11.0786 -1.0711 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6617 11.7885 1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9474 11.1330 1.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0558 11.0271 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4256 11.9197 3.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4517 9.7188 2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0536 10.7206 2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5349 9.2822 3.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5232 7.5283 3.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9445 8.3304 3.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0032 8.0966 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1302 6.3887 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8992 6.7116 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0507 5.5153 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2659 5.1697 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1006 3.8679 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8914 4.2152 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0346 3.0036 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2452 2.6577 0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2950 1.8215 -2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8739 -0.1784 -2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3659 -1.0121 1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7881 0.9875 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6768 -2.2621 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3953 -1.8684 -1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7816 -2.8581 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9229 12.7521 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9530 11.9818 2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6925 10.1145 2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9319 10.5145 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7232 10.4806 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3739 12.0247 0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3248 11.4639 3.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6587 11.9539 3.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6746 12.9536 2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 37 1 0 0 0 0 12 11 2 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 14 39 1 0 0 0 0 15 14 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 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 > R233088 > B3LYP/6-31G* > 4.0070 debye > -930.654584125 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 9.2505 0.1252 16.1950 0.6824 17.0778 0.1265 26.3959 0.5891 31.0394 0.3590 37.4844 0.2982 46.5858 0.0522 52.1647 0.2021 57.2263 0.3969 86.8290 0.2239 102.8960 0.8292 116.4619 0.1067 122.6627 0.1472 125.5883 0.3913 149.7243 1.7901 165.5278 5.3336 176.9931 2.5491 221.1816 0.2028 227.9981 0.5131 231.8846 0.3695 263.8729 0.1333 278.5922 0.0357 290.1760 0.2009 320.3720 1.7054 340.4659 1.2325 355.0173 0.3460 381.3590 0.3018 385.3586 0.1184 388.3639 2.5499 413.3531 0.1717 418.0590 0.0062 437.4632 0.2344 473.3173 0.3127 501.2065 5.9127 505.1832 0.7913 565.4628 7.4052 584.5783 5.0875 621.7015 20.8047 659.0780 0.0348 708.3811 5.7478 725.8180 0.4456 742.0119 1.6402 765.8949 2.4279 782.9396 0.4679 825.8169 11.8225 831.3923 10.6485 845.3506 0.6225 853.9065 5.6480 856.6355 0.0871 865.8846 8.7884 893.6024 9.7248 924.5598 2.4382 929.4676 0.1506 946.0378 2.4850 958.8452 0.1455 960.7339 0.5796 961.8049 4.8076 979.8629 0.3771 992.3828 4.8513 1010.8938 0.6527 1016.6940 0.0432 1030.3476 1.0330 1040.9910 1.6839 1051.3448 8.6863 1057.8323 1.6143 1075.2482 10.4319 1080.1892 11.4487 1100.4033 11.2993 1101.5966 18.1038 1115.3100 154.7177 1120.8171 27.3409 1146.7665 10.5116 1149.8501 3.7822 1161.5616 2.9416 1202.3534 6.8818 1219.3351 0.6419 1226.5093 150.5980 1232.7020 1.7369 1237.8301 56.4855 1244.1977 5.1620 1262.1895 0.5140 1285.0339 51.9657 1288.0457 75.1794 1291.8932 50.2038 1331.5415 98.3040 1333.7185 6.7985 1336.7150 4.7398 1342.8887 0.2441 1350.0425 0.0195 1366.8019 0.1039 1380.1374 6.1079 1385.2049 24.0766 1388.3071 9.6408 1397.7204 11.0333 1413.8190 0.3318 1432.9701 5.4457 1439.7420 12.5799 1443.2416 0.3188 1448.7873 4.0593 1454.5516 2.5589 1460.6259 1.3971 1509.5654 0.1778 1513.3919 1.4019 1513.4973 11.3308 1515.1530 6.3829 1518.1443 5.1322 1518.1993 1.2723 1520.2032 3.3212 1523.6426 7.9759 1524.9824 1.7031 1528.0598 3.8294 1534.9845 4.1968 1536.5602 4.0471 1540.0117 3.8463 1540.2716 17.1720 1565.6472 25.6280 1630.9727 0.2780 1676.1439 0.2060 1761.6167 0.0504 1836.3404 282.2812 3003.8304 39.0145 3015.7965 19.1287 3017.2528 21.6853 3023.7510 1.0458 3027.7316 40.9673 3028.1423 12.0110 3037.7314 91.8694 3038.6575 34.2036 3039.4440 35.5866 3039.8496 24.0327 3048.3131 2.6051 3050.0241 26.7937 3061.6223 3.8195 3066.2470 31.4069 3076.0842 15.1108 3079.5597 13.6405 3090.4474 81.7883 3094.7680 22.9971 3103.9504 20.1279 3109.2790 10.1241 3114.0666 56.2283 3121.5600 17.4899 3122.2232 37.2373 3142.1067 16.3682 3156.2917 23.6999 3165.7865 19.8981 3166.6833 11.1820 3182.7683 52.2643 3183.5271 4.7565 3186.3144 1.1039 > 0.70485 GHz 0.05818 GHz 0.05729 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$