NIST 07101500563D 1 1.00000 -596.30085 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 29 0 0 0 0 0 0 0 0999 V2000 6.4297 1.8030 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8586 0.4841 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0759 2.1164 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1345 1.1081 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4985 -0.2356 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4265 -1.3294 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8861 -0.5227 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3143 -1.8457 0.0809 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3287 0.1503 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -2.0235 1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.3711 -0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9986 -0.7426 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2681 -2.5796 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1068 -3.4089 0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1700 2.5840 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7486 3.1451 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 1.3839 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9232 1.0535 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6747 -0.3075 0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5680 -0.5527 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5536 -1.2960 2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8511 -2.7815 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5994 -2.5183 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3076 -1.8909 -1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4497 -2.8816 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7086 -3.1307 -0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7502 -0.2578 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2793 -1.5549 0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8483 -0.0177 0.9846 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 15 1 0 0 0 0 2 9 1 0 0 0 0 2 7 2 0 0 0 0 3 16 1 0 0 0 0 4 3 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 4 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 5 1 0 0 0 0 8 13 2 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 2 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. > 2015-07-10 > 13680-30-3 > B3LYP/6-31G* > 2.2669 debye > -596.300854871 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 46.8028 0.1950 78.2891 0.0019 87.8469 1.0206 100.2759 0.5180 195.0235 0.3177 205.0806 0.4121 206.9673 1.6382 219.8821 0.0290 246.0395 0.1679 275.4772 0.0232 281.8112 0.6662 334.6560 5.6229 342.3065 0.4182 347.8040 0.9658 354.0838 0.0422 395.7900 0.3009 411.4489 0.1732 472.9679 0.1788 516.4005 1.7152 533.1601 15.2662 551.6404 1.4492 563.4866 5.0494 590.8282 0.8525 592.8076 8.4258 638.0805 25.5575 763.1761 15.4364 777.5172 7.2386 799.3644 16.3559 824.2901 1.2890 911.4284 11.8751 914.6126 0.0472 939.5214 0.6575 944.0035 5.9141 971.9713 0.5094 973.0152 0.0565 1034.8851 0.6134 1056.8849 0.1421 1062.0657 0.0270 1070.1607 1.8749 1105.2894 31.8429 1155.4290 5.3857 1188.2830 4.5543 1232.6085 6.4594 1237.0566 3.2357 1239.9446 2.1112 1293.7729 0.9811 1298.9999 22.0355 1328.3457 9.7700 1422.6721 0.2656 1423.3039 5.5962 1444.9979 0.0526 1447.6750 25.8640 1456.9187 8.4983 1509.2963 0.2904 1510.4198 1.0229 1518.7826 9.0485 1523.6965 4.5540 1525.0484 0.1933 1526.6987 4.5771 1532.6143 9.6329 1541.0898 4.0695 1550.3949 26.6006 1556.8689 5.9422 1635.3372 3.3053 1645.9835 2.7642 2391.6763 1413.2570 3039.3916 20.3605 3045.0962 16.2361 3048.0241 32.1508 3054.8052 35.2465 3087.8637 14.6582 3106.5670 9.7871 3107.5093 8.6411 3116.7702 39.6393 3117.7896 72.7223 3132.5498 16.0140 3157.2367 0.6628 3159.7051 30.3125 3185.0853 6.6618 3202.8285 24.5601 3240.3867 11.0938 > 0.84950 GHz 0.64453 GHz 0.40033 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$