NIST 07141401413D 1 1.00000 -657.86570 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 35 35 0 0 0 0 0 0 0 0999 V2000 6.6169 1.3517 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3651 1.9539 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1973 1.1947 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2931 -0.2004 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5373 -0.8458 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6930 -0.0447 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8770 -0.7297 -0.4273 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0848 0.0098 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2039 -1.0328 -0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 -0.4560 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6310 -2.3518 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7492 -3.0423 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8404 -4.5694 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -5.2688 2.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0455 -6.7944 2.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5113 1.9629 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2982 3.0361 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 1.6860 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8845 -0.7280 -0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1192 0.6894 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2325 0.5903 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2097 -1.2919 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7701 0.1089 0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7151 0.2054 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7425 -2.7326 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5025 -2.6168 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6364 -2.6549 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8810 -2.7667 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 -4.9522 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7074 -4.8417 0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8376 -4.8857 2.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 -4.9972 2.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 -7.2638 3.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1611 -7.2096 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9248 -7.0991 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 4 9 1 0 9 10 1 0 5 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 6 7 1 0 14 15 1 0 1 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 2 0 1 2 1 0 1 16 1 0 2 17 1 0 3 18 1 0 8 19 1 0 8 20 1 0 8 21 1 0 10 22 1 0 10 23 1 0 10 24 1 0 11 25 1 0 11 26 1 0 12 27 1 0 12 28 1 0 13 29 1 0 13 30 1 0 14 31 1 0 14 32 1 0 15 33 1 0 15 34 1 0 15 35 1 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. > 2014-07-14 > R142937 > B3LYP/6-31G* > 1.5159 debye > -657.865703808 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 20.4167 0.0922 50.8348 0.0106 56.7305 0.1042 62.1733 5.5672 95.7356 0.0803 99.0586 0.0273 135.3491 3.3907 142.0356 0.0554 164.5140 1.0538 204.4859 0.0181 227.1913 1.3174 247.5832 0.0107 262.4273 0.5932 278.2088 2.0613 296.4837 0.0100 312.1394 0.5241 352.4999 0.9139 360.3645 0.2090 373.6143 0.0954 440.2314 1.7287 527.9061 6.1502 529.4347 0.0796 583.3679 3.9003 600.4481 12.7636 628.5176 0.1826 709.4785 3.2134 736.4625 14.0369 739.5809 2.8438 763.7769 0.2336 776.0475 44.2981 834.7244 1.1500 838.0447 0.0362 847.5184 0.0572 911.8348 1.5911 917.5043 2.4305 940.8003 0.1416 988.4198 0.0280 1014.2374 0.9161 1041.9604 0.4432 1069.5477 0.3160 1088.6106 18.6415 1110.4814 31.8206 1122.7158 9.8786 1137.9795 2.8725 1178.1284 256.8076 1185.0973 2.1473 1185.8370 6.2424 1208.9213 30.4749 1210.2845 2.2703 1225.7442 13.2271 1227.4269 24.9567 1245.9723 62.2106 1276.7845 2.4133 1292.0188 170.2014 1313.6489 11.8349 1324.1660 15.9910 1344.3560 0.1674 1345.4762 0.0527 1355.1213 0.5314 1383.8698 39.0791 1401.6124 1.8916 1419.9744 0.6212 1440.3944 0.8653 1488.9977 92.9024 1500.7875 0.7694 1511.0007 4.9819 1514.4342 0.0987 1520.1005 0.5085 1520.8968 5.4218 1521.4130 6.0394 1524.5166 3.5522 1525.7154 104.1568 1529.3042 6.6380 1531.6930 0.3914 1537.0506 16.8767 1541.7295 0.5855 1542.0243 3.2927 1645.9115 27.8999 1652.5908 117.7643 3011.3164 12.1980 3024.1109 103.7529 3024.4044 17.9022 3024.5628 27.6092 3035.4214 2.4311 3036.8641 34.4211 3039.8629 45.8491 3057.4169 10.5765 3068.7977 36.6113 3076.7051 34.2563 3082.4959 26.2353 3082.6318 61.8191 3104.5754 57.4736 3108.0841 47.4370 3114.2413 35.4201 3152.4881 28.5124 3152.6362 23.3691 3189.7668 12.8027 3229.4780 16.6839 3233.3983 9.2566 > 0.70119 GHz 0.34244 GHz 0.24173 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$