NIST 07091508243D 1 1.00000 -998.44062 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 34 35 0 0 0 0 0 0 0 0999 V2000 7.4335 3.3506 -1.0427 P 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 3.1210 -0.4685 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5098 3.4674 -2.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3114 1.9494 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6781 4.8836 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 3.5377 -3.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4675 4.6015 -3.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9402 0.7240 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1818 -0.4107 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7883 -0.3325 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1549 0.8856 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9115 2.0214 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4037 5.5081 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9299 6.6804 1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7282 7.2451 0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0015 6.6355 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4728 5.4626 -0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9924 2.5098 -3.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3606 3.3965 -4.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4736 2.7630 -3.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6986 4.5156 -3.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6553 4.5700 -4.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4249 4.5111 -2.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0388 5.5823 -3.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0252 0.6795 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6795 -1.3535 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1972 -1.2153 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0709 0.9546 -0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 2.9652 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3406 5.0615 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5011 7.1534 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3592 8.1586 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0674 7.0737 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8939 5.0106 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 4 8 1 0 0 0 0 4 12 2 0 0 0 0 5 13 1 0 0 0 0 5 17 2 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 34 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. > 2015-07-09 > 2959-75-3 > B3LYP/6-31G* > 3.8153 debye > -998.440619817 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 28.3572 0.1259 39.9216 0.1023 49.2907 0.1368 75.7403 0.3196 85.2357 0.1273 124.4095 0.8946 185.1743 2.9007 197.7455 4.5490 211.9055 2.7154 247.6243 1.8078 255.2006 0.7845 266.6867 3.3739 274.0779 1.1589 297.6880 3.6716 301.7465 1.7967 388.4809 2.5700 405.5187 13.9546 411.1286 1.2708 419.6740 0.0050 456.4522 4.7842 479.3330 9.4095 501.5987 27.0300 554.4585 108.1690 631.1394 1.6564 633.3643 0.0855 644.0928 63.5704 707.5612 4.9758 713.4797 22.7735 719.2324 81.3616 728.8732 59.6371 760.8805 5.5345 770.1320 8.8388 869.7351 0.0894 876.9346 0.0194 896.5502 18.1804 941.9307 0.5560 947.9225 2.0507 950.7937 1.3667 983.2209 0.0459 986.0057 0.2833 992.7126 0.1147 1007.3648 0.0711 1014.4961 0.3261 1014.6551 3.2469 1017.2274 1.0027 1054.9563 0.7958 1055.7608 0.6605 1072.1487 12.8558 1107.9567 1.3098 1111.6171 14.3783 1117.6180 13.0366 1119.1669 2.0015 1126.7654 85.8141 1194.6387 27.6212 1195.4689 0.4588 1197.6699 52.6136 1208.0156 13.4759 1218.2278 8.0285 1223.5328 5.1811 1307.5308 11.8100 1330.1481 0.1814 1336.5880 5.2832 1341.8775 1.3346 1365.1226 2.1514 1369.7580 2.1337 1426.3563 2.3356 1447.3396 4.0396 1479.7966 5.3362 1484.0695 23.4196 1524.2281 2.9496 1524.6625 2.2583 1532.4888 3.9693 1533.9256 1.9953 1540.2951 6.3705 1544.8492 8.8380 1631.0436 0.0704 1634.5578 0.7358 1650.0701 0.2862 1651.3592 2.1035 3028.9285 6.4133 3047.5770 20.7160 3051.5965 36.0149 3107.7644 0.8892 3111.0640 56.5941 3130.2654 26.7622 3142.6283 8.6258 3183.3585 0.0326 3183.7015 0.0353 3193.7209 1.3659 3194.3156 27.2991 3204.7388 39.6172 3206.2114 15.3638 3214.5233 1.7339 3217.2198 13.4539 3219.9167 11.7530 3221.1351 16.2056 > 0.60398 GHz 0.32126 GHz 0.27715 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$