NIST 07081503013D 1 1.00000 -992.30506 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 37 39 0 0 0 0 0 0 0 0999 V2000 -1.2840 -0.0002 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6874 0.5508 1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6742 0.4065 1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4509 -0.2861 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -0.8523 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4801 -0.7222 -0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 0.0283 -0.2273 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 -0.4288 0.6672 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3575 0.0715 1.6916 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5493 -1.0397 -0.1749 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3882 1.0904 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8407 2.4867 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3073 3.4540 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7727 4.7422 0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7835 5.0873 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3255 4.1366 -1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8447 2.8431 -1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8653 0.9027 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4306 -0.3150 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8037 -0.5214 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6381 0.4804 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0882 1.6889 -0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7121 1.9018 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3041 1.0851 1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1466 0.8242 2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5159 -1.3926 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 -1.1738 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0828 3.1912 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1322 5.4768 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 6.0931 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5608 4.4009 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4818 2.1052 -1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7727 -1.0875 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2272 -1.4640 0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7108 0.3174 -0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7290 2.4683 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2932 2.8418 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 11 18 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2015-07-08 > 35393-20-5 > B3LYP/6-31G* > 7.3073 debye > -992.305064965 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 29.7636 0.6938 34.2899 0.0787 34.9888 0.3245 50.3076 0.0095 64.5774 0.0268 75.1237 0.0836 76.7726 0.1388 117.4431 1.3092 131.7704 0.9054 189.0262 1.4297 220.4652 1.2667 245.3924 3.4698 263.4514 0.5026 294.2036 1.2907 302.0735 0.5075 399.0722 3.8611 412.8866 0.2539 419.9267 0.1166 424.0803 0.6913 427.6768 5.5764 456.8467 3.0170 481.2796 1.6107 527.4690 1.8517 543.3815 3.7557 572.7691 3.8462 629.6039 1.1901 632.2778 1.8964 634.6198 2.4503 648.6979 0.8735 678.3922 33.4842 689.6762 4.0146 709.9792 30.5307 711.4812 18.0163 716.9579 43.9511 732.7705 13.7175 767.8292 13.7491 782.2750 14.8071 808.5392 13.0620 832.7353 4.0647 839.4107 1.1292 864.1043 2.2655 866.5319 1.5408 872.9019 30.8205 876.9724 44.6999 937.0327 23.5136 949.2703 1.7391 970.0080 54.0295 974.7313 0.6662 975.3047 1.0573 982.2397 5.9353 986.9575 1.0896 1003.0630 0.2832 1005.7233 0.7364 1017.6936 1.6052 1018.1596 2.8523 1028.8368 1.6122 1056.7022 1.1933 1060.9010 1.1204 1113.9111 4.1539 1115.8492 6.1543 1134.1540 17.3248 1134.3999 123.9016 1169.0965 46.2914 1194.5705 0.0967 1195.6848 0.0420 1205.3865 11.0634 1214.0380 18.1183 1217.0600 3.5143 1267.2361 138.4925 1304.0325 96.4320 1323.1213 13.1269 1343.4557 58.5197 1351.8544 30.3317 1362.1364 12.8261 1368.0458 0.6501 1368.9424 4.0032 1389.9259 672.5435 1458.9147 0.6546 1489.9431 11.6441 1493.9941 12.6708 1529.6181 21.5981 1539.7662 2.0887 1542.3186 1.4521 1599.4357 80.2168 1634.3347 68.8343 1635.0481 8.1338 1643.0692 305.2766 1655.7984 93.0026 1657.8327 44.1530 1658.6368 2.4162 1686.5507 220.3567 3186.8190 0.2834 3188.0155 0.8820 3196.0683 2.4368 3197.2807 12.3621 3204.4931 18.9956 3208.6443 33.7013 3211.5264 22.4662 3214.0153 3.2990 3218.0432 7.8287 3218.4563 6.0422 3221.2580 12.7662 3228.0232 4.9168 3249.9595 0.5705 3251.2816 0.6070 > 0.46372 GHz 0.14100 GHz 0.11671 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$