NIST 06211311243D 1 1.00000 -594.09124 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 7.0043 4.3132 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0584 3.0164 -1.1413 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0701 2.6647 -2.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1759 1.9739 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9304 4.6088 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7777 5.1812 -1.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5131 1.1619 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9881 1.7173 -1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6748 0.1311 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1354 0.6826 -1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 -0.1162 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7263 -1.1502 0.5686 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 -1.4552 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6508 3.5616 -2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7322 1.8785 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5969 2.3002 -3.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9269 4.4084 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0568 3.9927 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0132 5.6625 0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4405 1.3497 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7246 2.3373 -2.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9233 -0.5002 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 0.5125 -1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0813 -2.3046 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8055 -0.6123 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6774 -1.7360 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 6 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 14 1 0 0 0 3 15 1 0 0 0 3 16 1 0 0 0 4 7 1 0 0 0 4 8 2 0 0 0 5 17 1 0 0 0 5 18 1 0 0 0 5 19 1 0 0 0 7 9 2 0 0 0 7 20 1 0 0 0 8 21 1 0 0 0 9 11 1 0 0 0 9 22 1 0 0 0 10 8 1 0 0 0 10 23 1 0 0 0 11 10 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 13 26 1 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. > 2013-06-21 > 35813-38-8 > B3LYP/6-31G* > 4.8636 debye > -594.091244223 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 24.3217 0.4013 60.2360 0.6310 61.4086 1.1793 107.8206 5.0225 110.7716 1.8018 128.3362 0.3000 151.9600 3.2870 193.9293 0.0132 238.6851 1.1031 258.3411 0.9892 285.0873 2.9304 362.7710 7.1645 406.3952 0.8460 415.3560 3.6042 433.8355 0.1527 474.4840 6.2240 500.8041 2.0050 573.3033 22.9275 591.1052 5.0232 599.5375 18.8265 655.5420 1.9078 681.9070 1.3311 743.3253 6.9145 819.5246 6.9202 826.0295 2.9367 855.1780 29.5913 935.2239 7.6006 949.2625 0.0158 964.3029 0.3378 989.0416 26.0635 1030.8055 4.6470 1062.1863 4.5043 1077.2802 63.7483 1111.3311 21.5297 1135.7935 9.5408 1163.1397 1.4791 1176.4934 83.8983 1185.7337 0.6605 1200.5769 21.2859 1218.8865 7.0799 1297.6165 250.6984 1321.2032 65.6426 1333.4115 18.5472 1349.8626 88.6967 1396.8196 80.1457 1422.8800 86.1278 1454.8602 30.2543 1462.9350 0.8434 1499.6670 4.0386 1501.0329 32.1599 1512.0797 11.3849 1521.6047 6.0184 1528.4853 10.2463 1534.5413 52.9457 1538.9603 7.8697 1565.0504 192.1416 1627.9679 10.8170 1670.1715 26.0961 1772.1203 373.2146 3027.8037 53.4043 3043.0618 50.7883 3068.9169 5.9126 3087.6311 41.4770 3094.0339 28.2526 3129.6718 7.7682 3160.4293 25.2129 3177.3450 14.1886 3182.7935 1.5097 3195.9666 10.1326 3197.0563 6.7882 3218.3407 5.2744 3229.5998 9.0223 > 2.10349 GHz 0.37822 GHz 0.37059 GHz > Gaussian 09, Revision D.01 > Jennifer Skerritt $$$$