NIST 07071503483D 1 1.00000 -594.09898 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 6.1325 1.6822 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4475 0.4495 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8163 2.0822 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3923 -0.3543 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8848 0.1229 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0706 0.0469 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7583 1.2691 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4377 1.6441 -0.5553 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2588 -4.1548 -2.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7897 -2.9818 -1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6688 -2.2252 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2539 -1.1905 0.2835 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7328 0.9771 0.3207 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9456 2.3241 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5930 3.0329 -1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6045 -1.2909 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2677 -0.5848 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 2.6331 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7533 1.2189 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0785 -4.6823 -2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7289 -4.8828 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -3.8147 -2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3399 -2.2794 -1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4987 -3.3398 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1036 -2.9018 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9708 -1.7944 -1.2549 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 14 1 0 0 0 0 2 5 1 0 0 0 0 2 4 2 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 5 12 1 0 0 0 0 5 13 2 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 3 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 11 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. > 2015-07-07 > 94-12-2 > B3LYP/6-31G* > 5.4709 debye > -594.098984189 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 39.7651 0.3138 46.0121 1.5254 70.0371 0.8696 86.0033 2.3128 113.4948 1.9025 162.7127 1.4760 212.8617 1.5535 239.8043 0.0797 262.4732 3.4786 296.2898 1.3776 344.4897 19.2182 370.1666 3.8538 388.2335 0.3864 394.1622 1.1866 424.4404 1.1416 500.2949 125.0224 553.3836 257.4596 570.8530 80.8243 604.8571 21.9123 653.5687 1.7667 703.4545 7.2195 731.8400 4.3672 772.5962 2.7981 776.3528 31.9344 827.7259 2.1044 844.0035 17.2156 855.1541 21.8206 907.2780 6.0455 917.9147 2.4613 959.5690 1.5141 970.6129 0.3863 1015.3046 28.6704 1036.2211 9.5968 1052.7236 4.8316 1091.8560 27.0535 1122.0199 288.2352 1145.6502 4.1868 1165.7648 5.1939 1201.0402 44.4134 1214.4593 83.1283 1278.2800 246.9382 1302.2148 279.6971 1336.5241 57.3044 1342.2695 5.1422 1344.9889 6.1376 1353.6360 11.7917 1380.7601 4.7224 1438.6996 7.4717 1444.9392 3.7808 1484.5006 8.3181 1520.6640 1.3335 1532.0762 6.9221 1532.9322 3.9833 1545.4123 1.7059 1565.0653 22.5317 1625.1188 6.2361 1668.5545 129.5906 1695.6769 192.9010 1805.8243 325.2850 3040.0773 11.7512 3045.8344 30.4785 3059.3904 33.7442 3085.0971 0.9673 3101.7090 0.9958 3118.9996 76.7807 3122.2009 34.9217 3180.0185 14.7581 3180.9345 20.1133 3214.3897 10.8066 3222.1560 2.8862 3563.1480 31.0360 3664.1351 13.0989 > 1.37872 GHz 0.40313 GHz 0.34046 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$