NIST 08031215123D 1 1.00000 -501.83903 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 25 0 0 0 0 0 0 0 0999 V2000 -8.2574 -1.7984 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7154 -0.3652 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3170 -0.2793 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7879 1.1215 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3035 1.2905 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6618 0.6125 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6272 0.0020 2.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6378 2.1696 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1021 2.0122 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2293 3.4545 -0.5637 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8074 3.0182 -0.3441 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3489 -2.0986 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5917 -2.5143 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2475 -1.8877 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3463 -0.7994 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5954 -0.8448 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0364 2.3236 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7836 0.9928 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9164 0.6420 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6442 0.6723 0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8354 0.2510 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9847 -0.7082 2.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2162 1.0050 2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6193 -0.0300 2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0641 3.9706 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 1 0 4 5 1 0 8 10 1 0 9 11 2 0 4 8 2 0 8 9 1 0 9 6 1 0 6 2 1 0 2 3 1 0 4 3 1 0 1 12 1 0 1 13 1 0 1 14 1 0 3 15 1 0 3 16 1 0 5 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 6 21 1 0 7 22 1 0 7 23 1 0 7 24 1 0 10 25 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. > 2012-08-03 > 4883-60-7 > B3LYP/6-31G* > 3.1022 debye > -501.839028196 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 101.2772 0.3725 112.2822 0.4005 121.3153 0.3411 129.5854 0.2485 230.8236 0.0774 246.3176 0.0233 278.7117 0.6448 295.5878 0.4608 320.4268 1.2252 328.3795 1.5770 337.3798 5.8801 371.9521 12.9171 404.2112 1.8959 451.5904 4.5045 457.9893 1.2041 511.8490 2.6824 562.3502 1.2976 602.1140 29.6744 611.4593 64.4828 671.7207 11.1532 753.1653 11.6114 803.5818 0.9190 898.3838 2.0002 915.8742 1.9361 927.8135 3.1495 958.9018 1.2736 971.4498 3.7399 1000.3481 6.1497 1038.4325 0.4104 1053.9768 4.3725 1065.6987 0.8389 1153.0130 16.7656 1173.0839 15.1411 1193.9524 7.1651 1225.0063 181.6049 1234.5989 8.3213 1293.0964 4.1380 1326.0873 41.3199 1333.2553 60.1955 1335.0650 12.9973 1395.1301 19.0814 1426.3783 78.9746 1428.8017 5.4809 1449.2269 31.3010 1453.7868 113.3561 1483.6194 4.6637 1505.3556 0.6351 1511.3235 10.2997 1516.2761 11.4999 1518.0669 1.1611 1525.5664 5.1439 1534.9633 4.2588 1542.0765 5.2576 1725.5428 175.6458 1757.3393 106.5127 2987.2056 31.8857 3016.7212 14.3301 3027.7614 24.8109 3039.4113 28.3786 3040.8809 25.5780 3049.1519 24.3219 3068.8091 20.3554 3096.4497 7.7847 3105.9522 6.0719 3108.4338 31.5662 3112.3809 50.6815 3125.1712 26.3405 3159.2834 7.1944 3560.8695 96.8369 > 1.49056 GHz 0.98645 GHz 0.69213 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$