NIST 06281210073D 1 1.00000 -579.25476 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 30 0 0 1 0 0 0 0 0999 V2000 -0.6322 -0.3194 -0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0439 1.0969 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9938 1.3078 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8694 0.0846 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 -1.2504 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0864 -1.3291 1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2424 -0.7109 0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 -1.3182 -0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3728 2.0168 -1.3546 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0291 0.1907 1.0919 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 -2.7549 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 -0.9160 -1.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6526 -0.3547 -1.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4406 1.5261 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 2.1840 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 -2.0437 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0688 -0.8147 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2953 -2.3742 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0465 -1.4373 0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7043 0.1510 1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9603 -3.4460 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 -2.8307 -2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6642 -3.1072 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4451 -1.6114 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 0.0910 -1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 -0.9486 -2.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 0.3832 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 -1.3418 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1918 -0.1065 -2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 11 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 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. > 2012-06-28 > 3278-94-2 > B3LYP/6-31G* > 3.5771 debye > -579.254757014 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 82.4281 0.1060 93.8818 6.8873 168.9355 0.8602 190.2850 0.5566 208.1376 0.0699 224.7233 0.2220 245.4965 0.1568 272.5359 1.2032 273.0235 1.2666 297.9390 0.1832 331.9215 1.6581 359.7286 0.1959 377.8120 2.1132 397.7483 10.4182 417.5850 1.1267 459.4212 9.7519 470.1080 1.3638 532.0353 6.5616 573.6998 3.0222 593.7866 0.0743 630.7374 0.4809 695.3100 3.5369 743.9183 3.5650 745.0477 1.0320 814.2772 1.2910 848.1448 0.5836 890.3493 1.0710 914.0941 0.5554 940.5825 5.6751 954.4750 0.4422 959.8770 2.0681 968.5794 0.3659 1002.6935 3.2995 1020.6044 1.4112 1035.5417 1.0819 1082.6384 10.3395 1134.2645 7.2805 1150.8824 8.0301 1164.5713 30.5424 1184.6480 9.9045 1186.5916 5.4775 1204.5530 1.2480 1222.7717 20.8349 1246.8372 11.8924 1272.5760 7.1555 1275.1150 13.4215 1280.5570 10.3057 1307.3547 21.0287 1335.3787 7.2354 1346.9422 4.3430 1354.3361 8.6657 1433.7131 5.1778 1441.1951 6.3178 1455.1364 19.0145 1459.0199 8.0798 1511.9913 0.4594 1514.5617 4.5174 1521.7074 4.7301 1524.3639 4.0883 1531.1512 1.3099 1540.5219 1.0791 1542.3928 3.4023 1548.2728 10.6999 1801.3752 288.8560 1827.5990 132.0606 3030.8378 0.4556 3051.7209 15.0108 3056.5404 16.8362 3063.9689 10.4779 3068.2594 29.2495 3076.1213 27.7202 3095.0129 1.9868 3105.1381 9.6183 3114.3432 1.5683 3116.5843 24.5878 3119.9217 42.8533 3122.1390 38.2714 3133.2504 21.9561 3136.3955 24.7205 3138.5831 17.4422 3142.6735 3.4511 > 1.03707 GHz 0.87928 GHz 0.72302 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$