NIST 07071502123D 1 1.00000 -857.78030 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 30 0 0 0 0 0 0 0 0999 V2000 6.0884 1.8020 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6066 0.5107 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7341 2.0450 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7462 -0.5375 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9436 0.3830 0.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3841 -0.2919 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8891 0.9914 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4579 1.2421 -0.4989 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5581 -0.8941 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2908 -1.8954 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8049 -2.0428 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8458 -0.8743 0.6381 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9283 -3.0715 0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0466 -0.7267 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3467 -3.0487 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0507 2.3893 -0.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 0.2930 -0.8182 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7742 2.5941 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3165 3.0314 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1253 -1.5380 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7007 -1.0839 -0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1127 -1.6281 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3768 -1.2376 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 -2.4394 -0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4175 -2.8245 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4525 0.0346 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1908 -0.3487 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6918 -4.0640 0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8370 -2.3388 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5580 -2.7637 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 18 1 0 0 0 0 2 5 1 0 0 0 0 2 4 2 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 3 1 0 0 0 0 8 16 2 0 0 0 0 8 17 2 0 0 0 0 9 14 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 13 15 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 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 > 28341-53-9 > B3LYP/6-31G* > 7.0334 debye > -857.780299466 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.4700 0.9323 19.6086 1.1773 40.5837 0.8103 53.8775 0.0211 71.6151 0.1666 91.1384 0.9894 123.8774 1.1308 125.0698 0.1516 130.8027 0.2696 159.6623 9.6840 179.4809 3.4901 186.3124 0.6025 231.7128 0.0117 299.8752 9.6105 309.2487 0.0127 343.9201 19.5188 385.4821 3.2591 430.0719 0.0271 486.5101 4.0457 502.5314 4.0418 512.6763 3.2807 545.0467 1.4261 582.8796 2.9896 642.8642 0.6021 669.8909 33.9888 699.7949 7.5441 705.8970 5.4709 759.2816 27.8018 774.9191 5.2443 825.3791 0.6866 826.8802 0.5536 863.5944 33.8304 877.1621 46.2126 896.7609 9.4871 905.3735 10.6125 973.1363 0.4450 986.4371 0.6379 1015.8429 32.9787 1025.8741 0.0356 1060.3229 90.3239 1077.2755 11.7864 1104.8477 24.6470 1127.9550 0.2300 1137.7291 112.6460 1141.2129 20.0761 1184.6747 1.0194 1207.6077 56.4912 1211.1774 146.4321 1223.6374 3.6298 1228.6237 243.5300 1308.7665 385.5401 1316.0161 62.1359 1316.7684 223.4817 1332.0843 25.3223 1333.4369 0.2388 1380.9932 106.5067 1395.6785 356.0239 1415.7920 66.6693 1453.9268 10.3162 1470.6962 0.1913 1493.8997 9.1552 1494.6564 16.6713 1512.9175 6.3146 1523.5797 0.5858 1524.8699 12.8327 1539.8499 104.5383 1554.6677 10.8569 1609.4994 105.7068 1656.7620 181.7396 1666.6857 128.2630 1830.3986 188.1662 3015.5772 24.3735 3047.1066 11.5666 3056.1326 30.3236 3076.7006 32.0644 3078.0839 4.6992 3082.6186 12.4586 3128.0757 22.9010 3151.8391 21.0408 3184.3671 17.0874 3223.5788 2.4670 3234.1339 7.4987 3251.9896 1.8731 3253.8039 1.4413 > 2.45918 GHz 0.11204 GHz 0.10745 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$