NIST 07011517563D 1 1.00000 -464.71644 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 2.0542 1.5866 1.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8566 1.7420 3.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 2.0928 4.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7583 1.2365 1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5396 3.4284 4.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 1.1019 4.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7274 3.7582 4.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1640 1.4108 5.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5512 2.7482 5.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6975 3.1719 5.9517 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5655 2.1915 6.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8096 0.8108 1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4725 2.5187 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 0.8067 3.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0987 2.5167 3.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3360 0.2922 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 2.0145 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9287 1.1300 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9109 4.2259 3.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6740 0.0570 4.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 4.7919 4.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7766 0.6088 5.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9396 1.5085 5.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4052 2.7393 6.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0731 1.6045 7.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 5 2 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 6 3 1 0 0 0 0 6 20 1 0 0 0 0 7 9 2 0 0 0 0 7 21 1 0 0 0 0 8 6 2 0 0 0 0 8 22 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 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 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2015-07-01 > 104-45-0 > B3LYP/6-31G* > 1.2129 debye > -464.716437932 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 35.8117 0.3272 61.5456 1.0396 92.5193 0.0651 105.4621 2.6546 197.8744 0.6180 227.9514 1.5941 246.8036 0.1504 260.1152 0.1873 292.0849 0.1485 349.1491 0.9306 388.0786 2.1937 426.7549 0.0354 462.7975 0.4027 532.8611 8.1110 569.4319 10.5662 654.4831 0.4003 723.4942 2.2863 752.3390 1.6149 764.4182 8.4901 824.8432 13.9526 838.2614 19.3745 856.9408 15.6260 886.5644 0.5515 906.4365 0.2313 941.9627 0.0315 959.5861 0.1951 1032.8713 0.2388 1048.9161 0.3817 1080.7388 52.7718 1094.6818 2.5485 1120.0699 7.0385 1152.0089 9.0220 1185.4812 0.7631 1210.9714 18.2992 1217.5498 9.3262 1236.4270 0.6858 1264.2425 3.9846 1296.5990 268.3370 1328.1774 1.6933 1334.6465 1.2901 1349.5624 19.0368 1373.1405 24.0833 1401.9273 0.5492 1441.8259 0.5653 1468.8748 0.5477 1499.2398 15.3389 1514.5933 0.3690 1519.6981 5.1388 1524.7110 0.0138 1529.3571 6.3427 1535.4396 44.7204 1540.1734 4.0782 1567.0706 105.7457 1634.4146 10.3747 1675.8616 47.1108 3021.9244 60.3757 3027.3658 10.4460 3038.8844 19.2109 3041.9882 72.6128 3055.6995 1.2692 3077.4457 17.7459 3079.4144 46.7591 3106.7775 62.0981 3111.8156 41.1654 3154.4807 29.9895 3173.8648 18.4536 3175.7394 17.6120 3212.4504 9.2827 3223.2864 13.3278 > 3.64797 GHz 0.45441 GHz 0.42518 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$