NIST 06241405223D 1 1.00000 -728.27417 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 29 0 0 0 0 0 0 0 0999 V2000 -6.0935 -8.4910 -3.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4079 -7.1786 -4.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2759 -0.3727 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6021 -0.2406 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0583 -1.4739 -1.3468 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2777 -2.0681 -1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2553 -1.3457 -0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3919 -3.2962 -2.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1750 -3.6977 -2.7896 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4477 -3.8574 -2.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 -5.7456 -6.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9164 -5.8487 -5.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5399 -7.0602 -5.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0427 -4.8465 -3.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 -4.7314 -4.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6550 -6.0556 -3.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5300 -9.3396 -4.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2116 -8.6414 -2.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0977 -8.5242 -4.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3992 0.2103 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0529 0.5457 0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3071 -1.5918 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0444 -6.6125 -7.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1495 -4.8452 -7.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9183 -5.6922 -6.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3440 -7.9346 -5.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7184 -3.7702 -4.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3242 -6.1192 -2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 6 8 1 0 8 9 1 0 8 10 2 0 9 14 1 0 11 12 1 0 3 4 2 0 4 7 1 0 7 6 2 0 6 5 1 0 3 5 1 0 2 13 1 0 13 12 2 0 12 15 1 0 15 14 2 0 14 16 1 0 2 16 2 0 1 17 1 0 1 18 1 0 1 19 1 0 3 20 1 0 4 21 1 0 7 22 1 0 11 23 1 0 11 24 1 0 11 25 1 0 13 26 1 0 15 27 1 0 16 28 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. > 2014-06-24 > U307994 > B3LYP/6-31G* > 1.7686 debye > -728.274174154 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 17.0131 0.3619 20.8387 0.4876 40.3192 1.3563 44.7699 0.2823 67.7352 1.3130 87.4916 1.3235 154.0795 1.9269 184.1785 0.7606 200.6614 1.4039 223.8235 0.0328 248.5939 0.9975 284.7468 1.2932 301.6297 1.1111 329.0561 6.4169 454.1233 1.3631 505.4599 0.5164 517.1539 0.4772 525.4617 0.1886 547.4947 4.3212 577.3768 0.2575 606.5754 1.8787 627.7886 13.1248 637.9761 6.8185 698.5494 4.3909 743.5867 7.6277 770.6525 50.8015 826.2844 14.1050 844.6025 4.6510 870.5255 19.1048 879.1543 3.1954 900.2617 1.6140 901.0450 20.0704 906.2592 4.9534 930.3972 20.5184 970.9752 32.3104 978.2550 9.9360 1018.6656 3.4740 1041.4433 18.9788 1044.5859 5.1652 1050.0172 10.3538 1073.6833 11.4594 1075.7595 2.0163 1110.4155 81.8805 1143.6063 156.9042 1177.8344 199.7792 1198.9528 1.4151 1206.9176 164.7674 1267.4149 11.9141 1313.0653 0.2070 1322.7096 431.2617 1332.1231 213.3953 1360.8201 42.7006 1440.1596 17.6466 1441.3388 0.2933 1443.4358 0.0619 1476.5814 29.3482 1499.7100 1.2298 1516.6594 59.1288 1517.4383 54.5042 1518.3165 16.1736 1530.8954 10.7083 1535.3804 36.0149 1629.2832 100.3758 1650.7200 22.9716 1669.6478 34.4770 1805.7030 240.3992 3043.1675 42.6975 3043.8254 18.9561 3098.2183 19.3030 3100.7058 21.6837 3126.1441 5.5123 3126.2607 28.3678 3175.7294 21.8932 3205.0912 4.4070 3240.9307 1.6942 3272.7902 2.2017 3290.9348 0.0549 3301.7232 1.0165 > 1.23178 GHz 0.25173 GHz 0.21764 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$