NIST 07071500253D 1 1.00000 -649.35453 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 28 0 0 0 0 0 0 0 0999 V2000 5.8696 1.7154 -1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4592 0.6640 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4970 1.8852 -1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5768 -0.2019 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8243 0.4921 -0.3046 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2049 -0.0257 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6609 1.0167 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2222 1.1983 -0.5015 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4487 -0.5012 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7345 1.2931 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5820 -1.8913 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1640 2.6112 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 2.1285 -1.1836 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 0.4133 0.1401 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4910 2.4195 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0580 2.6925 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9658 -1.0329 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 -0.6939 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4415 -0.1213 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8903 -0.5572 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6179 0.6769 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2735 1.4796 -2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0739 -2.5819 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6030 -2.3055 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1819 -1.8476 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8582 3.1536 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3026 3.2567 -0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6700 2.4262 0.4863 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 5 1 0 0 0 0 2 4 2 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 3 1 0 0 0 0 8 13 2 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 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 > 2216-15-1 > B3LYP/6-31G* > 8.2560 debye > -649.354530035 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 53.8783 0.0137 55.7248 0.1390 77.8981 0.0104 92.0620 0.9367 116.9348 0.1605 125.8290 2.5905 187.6032 0.3487 225.8983 0.2571 229.9845 0.2735 275.3603 0.8858 286.9176 0.0007 333.0262 0.3950 351.1756 0.0011 413.1181 6.9831 434.6341 0.2210 482.8242 0.7624 505.5775 5.4723 535.6156 1.4592 556.4819 3.5600 605.5367 7.9434 646.2778 0.5715 706.4502 7.5087 743.1163 10.8595 758.5109 26.3941 800.7977 2.2296 802.9468 4.8060 815.3853 0.2203 842.0923 38.3929 864.2354 20.4852 916.2483 1.6049 938.0877 1.2069 970.8973 0.1606 985.0493 1.2536 1019.6065 6.6861 1027.1563 24.1659 1099.3299 12.4126 1110.4087 27.8309 1128.2035 18.7849 1144.8782 170.5115 1156.1348 1.7649 1198.0916 29.1596 1234.6810 39.2553 1239.9516 35.7955 1314.8348 203.5157 1330.5970 0.4030 1351.9420 0.8971 1383.0454 15.3279 1383.3820 894.5948 1401.4273 22.3953 1417.2045 4.7823 1437.8775 6.5149 1440.8023 22.9831 1456.2433 39.0928 1486.2527 5.6751 1520.3603 2.8589 1522.0536 4.8505 1522.4600 0.7528 1529.3992 1.5467 1539.6253 11.4450 1550.6349 27.1694 1567.7993 103.5569 1589.6545 78.9149 1648.3123 130.9695 1662.3135 353.3696 3054.6593 17.3855 3055.3123 15.2189 3060.0078 44.9741 3068.9449 32.9523 3098.6228 4.1938 3101.1784 5.9702 3123.4871 35.4657 3123.6587 35.6413 3135.2027 11.3803 3137.1766 56.2727 3234.1804 7.2155 3235.2271 9.0176 3249.5782 2.2283 3250.5574 5.6067 > 1.46471 GHz 0.34286 GHz 0.28914 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$