NIST 07071502223D 1 1.00000 -407.92293 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 27 0 0 0 0 0 0 0 0999 V2000 0.7051 1.0825 -0.3753 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3664 -0.1850 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5098 -1.4362 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 -1.3251 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5450 -0.0006 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5995 1.1850 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6855 1.3960 -1.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0608 1.7273 -2.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6241 1.1807 -3.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9766 1.5363 -3.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6139 -0.1557 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3139 -0.2330 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0463 -2.3327 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3616 -1.5510 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7078 -1.3627 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4943 -2.1796 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4733 0.1245 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8296 -0.0111 -1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 2.1321 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 1.2464 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 2.2798 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2392 0.6052 -2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 2.4829 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0691 0.4178 -3.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4712 2.2975 -3.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9014 1.9233 -4.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6328 0.6565 -3.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 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. > 2015-07-07 > 699-14-9 > B3LYP/6-31G* > 0.7070 debye > -407.922930079 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 49.8737 0.2435 74.0964 0.1057 112.3580 0.1922 169.7365 1.2908 200.2421 0.6469 215.8534 0.7989 269.4619 0.6369 297.7160 1.8001 345.1784 0.8897 378.9996 0.5521 438.2313 3.1406 461.6153 2.2128 471.3746 0.5357 539.3566 0.0435 593.1560 7.4881 757.0165 2.5106 810.5777 0.4502 817.1066 0.3897 849.7612 3.8138 868.5968 13.7933 878.1309 0.0941 931.6448 6.5299 974.3256 1.9998 984.2223 9.7708 995.3708 19.0199 1017.4513 27.8260 1046.5162 1.7748 1065.9644 38.5765 1074.1822 0.9852 1079.9831 1.1083 1101.7007 15.1867 1130.2402 13.7673 1162.4770 3.9295 1188.7249 2.0169 1207.8007 15.5164 1227.4617 5.6862 1287.7372 8.5349 1290.3779 5.0497 1318.3899 5.2918 1334.6637 2.0497 1357.2823 10.3556 1368.6818 0.5966 1373.7680 1.2789 1392.7464 3.9694 1404.1766 3.8435 1405.7471 32.0748 1408.3835 24.8954 1429.5575 4.5358 1442.2006 2.3222 1504.6579 0.3760 1510.2979 0.7269 1510.5126 9.1663 1512.0296 5.0372 1516.5872 8.7359 1521.9033 2.0227 1522.6124 6.1092 1533.5710 4.6853 1756.2956 5.0311 2943.9806 47.5263 3012.4707 28.3147 3015.9243 16.3667 3020.7610 59.5168 3029.6166 36.9016 3030.4830 38.9226 3031.3943 5.0695 3033.6049 36.5581 3067.2354 64.8042 3069.3958 62.5149 3075.2605 44.2955 3075.6199 26.2986 3080.4917 89.2987 3100.5830 29.8427 3115.0347 5.5533 3134.8505 29.2849 3149.8857 31.2798 > 2.90079 GHz 0.63804 GHz 0.58407 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$