NIST 07091502223D 1 1.00000 -925.73311 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 26 0 0 0 0 0 0 0 0999 V2000 -6.3651 0.7419 -0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4050 -0.1409 -1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5600 -1.3231 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6029 -1.0616 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1091 0.1756 0.1092 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1919 -1.8666 1.3209 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0884 -1.3697 1.9995 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7327 -3.0057 1.4357 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5828 2.1219 -1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8077 2.5765 -2.2111 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6566 2.8708 -0.9488 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5172 2.5780 0.0823 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2018 2.6371 1.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0052 2.3494 2.2902 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9353 3.0556 1.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4909 3.0784 2.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9826 1.7123 3.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6844 0.0615 -2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9931 -2.2402 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6231 3.8367 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3997 2.1399 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6982 3.8300 3.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3205 3.4121 3.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6240 1.7615 4.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7836 0.9690 3.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1513 1.3869 2.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 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 > 90223-46-4 > B3LYP/6-31G* > 2.9957 debye > -925.733109870 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.1828 1.9660 32.9902 0.5612 44.5679 0.6719 57.2983 0.7237 77.8502 0.2607 84.5254 2.4656 100.9976 0.1117 125.0222 5.3824 140.8164 0.0785 216.5339 2.7311 228.8400 9.6426 246.2703 3.8179 264.8502 4.3944 295.2102 30.1281 334.9313 2.0020 344.9866 9.6275 397.2924 52.3760 437.2572 6.5602 461.1104 11.0058 509.6908 0.7568 569.1293 46.7521 583.7869 16.9567 597.8265 0.3858 620.4307 37.6058 633.7821 137.6771 678.4248 9.6380 740.0452 12.8237 740.8758 9.1804 751.0660 33.0154 764.8626 8.0006 810.9606 3.1566 822.5508 29.8538 850.1275 29.4332 882.5006 2.4716 926.2711 0.0446 957.6441 7.6319 965.2663 18.8393 992.1675 15.1337 1048.3240 38.7196 1083.3163 84.3258 1131.6739 57.0459 1148.3703 21.8117 1210.3453 12.0088 1226.1403 32.0596 1265.9294 56.1482 1277.9767 75.1065 1329.9154 356.9867 1345.5159 37.8846 1394.4741 381.2678 1413.8255 131.2911 1427.4893 43.4863 1433.0079 108.5143 1449.9736 12.5513 1476.5690 31.1646 1488.9600 18.1469 1516.1458 9.9984 1521.1558 10.7064 1537.4225 16.8442 1540.7574 14.7360 1621.5234 129.5996 1642.3801 132.9002 1769.7907 251.3495 1842.4794 291.2702 3059.2913 11.5441 3099.8011 25.5271 3125.0610 28.0670 3141.1546 7.7539 3161.5902 18.7191 3298.4466 1.1441 3310.7379 5.2770 3550.0198 40.4438 3617.5224 44.1368 > 0.56554 GHz 0.42667 GHz 0.30298 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$