NIST 08021410333D 1 1.00000 -719.98199 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 22 0 0 0 0 0 0 0 0999 V2000 8.9634 4.7722 -1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5853 5.1481 -1.5063 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5785 4.2704 -1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4305 4.6489 -1.3494 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9899 2.9833 -0.9535 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1866 1.8847 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6159 -0.7342 -0.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2075 0.3898 -0.3179 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9859 1.3337 -0.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7666 0.6203 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7784 1.9604 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9657 -0.4934 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5869 -0.3882 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0034 0.8479 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5235 5.6779 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2345 4.4341 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2119 3.9967 -2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9804 2.7604 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3220 2.9110 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4616 -1.4278 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9734 -1.2534 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9217 0.9496 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 7 8 2 0 8 9 2 0 8 10 1 0 6 10 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 11 1 0 6 11 2 0 1 15 1 0 1 16 1 0 1 17 1 0 5 18 1 0 11 19 1 0 12 20 1 0 13 21 1 0 14 22 1 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. > 2014-08-02 > 13725-30-9 > B3LYP/6-31G* > 1.2746 debye > -719.981994922 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 30.7086 9.0409 50.3732 0.4375 88.5341 0.2122 130.1532 0.0170 134.9224 10.8121 146.2103 1.4729 233.2371 0.0328 264.9425 1.7187 281.6591 0.0387 281.8803 0.0652 350.0526 1.8642 406.6352 0.0854 438.1551 0.0389 482.2280 3.1548 538.8577 7.0973 548.8991 9.3735 603.4794 14.1531 663.9149 2.9309 693.3907 94.0120 706.4220 0.8138 708.2313 4.3527 745.7389 3.4885 753.9577 37.5286 798.0892 20.4379 863.4592 18.1958 882.3310 1.2379 901.0173 2.6795 960.5043 19.9670 979.9456 1.7264 1012.2430 1.1573 1075.3512 14.0249 1101.4127 56.8565 1130.9495 18.1199 1173.8640 0.9741 1176.2896 68.2112 1189.4176 123.8485 1198.9578 36.3350 1244.3233 167.1506 1278.7161 193.1365 1318.3627 192.9610 1363.0075 71.3605 1382.6679 382.3038 1483.2217 44.4041 1505.4500 5.2154 1509.7422 79.6591 1529.4059 127.6896 1533.9088 7.6204 1565.3881 520.5657 1622.8333 97.6265 1651.5037 215.3351 1675.0970 67.5120 1835.6935 317.5074 3046.8848 19.6862 3116.7198 25.4766 3173.7556 19.1928 3201.6627 7.1462 3220.8823 11.4775 3259.5125 2.5865 3279.0414 13.5042 3501.8236 136.2192 > 1.00603 GHz 0.55834 GHz 0.35989 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$