NIST 08061409233D 1 1.00000 -1028.18153 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 32 0 0 0 0 0 0 0 1 V2000 6.1754 2.1171 -0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7425 0.8962 -1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9104 2.1756 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8339 3.2635 -1.0788 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0236 -0.2682 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1981 0.9994 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3733 3.3559 0.0402 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7444 -0.2474 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9904 1.1360 0.4949 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0817 -1.5714 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2185 -6.0147 2.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6955 -4.7631 1.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6236 -3.3883 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1549 -3.5078 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3463 -4.6474 1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 -1.4535 0.3788 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5929 -2.6196 -0.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 -2.4667 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5679 -3.7084 1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0718 -2.5820 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7297 0.8797 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4356 -1.2361 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 -6.5802 2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 -6.6792 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9666 -5.7785 3.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 -4.3713 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1790 -2.9063 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 -2.7854 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3329 -5.4654 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 -1.5614 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6181 -3.7730 1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 3 7 1 0 6 9 1 0 8 10 1 0 10 16 1 0 10 17 2 0 11 12 1 0 13 14 1 0 16 20 1 0 1 2 1 0 2 5 2 0 5 8 1 0 8 6 2 0 6 3 1 0 1 3 2 0 12 15 1 0 15 14 2 0 14 18 1 0 18 20 2 0 20 19 1 0 12 19 2 0 2 21 1 0 5 22 1 0 11 23 1 0 11 24 1 0 11 25 1 0 13 26 1 0 13 27 1 0 13 28 1 0 15 29 1 0 18 30 1 0 19 31 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. > 2014-08-06 > U308032 > B3LYP/6-31G* > 1.0934 debye > -1028.18152852 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 12.9775 0.1150 25.2800 0.7676 36.3401 0.1689 44.8741 0.4679 52.2543 0.3554 64.2593 0.3796 106.1810 2.4837 141.7818 2.3157 152.3544 0.3408 192.5248 1.8776 222.7490 0.0661 225.5077 0.0425 268.9284 0.7644 277.5267 0.1883 283.0125 0.6150 297.7191 3.7004 309.5337 3.8529 316.6778 1.8671 337.8805 0.2260 394.0433 0.4306 484.0986 0.9530 487.9254 2.0638 515.3862 2.4361 522.4700 7.6523 528.5311 9.1301 539.6264 0.9518 558.2791 1.0889 575.6643 3.6249 591.0020 0.1935 633.8861 0.0488 643.6403 3.7122 662.6327 3.0242 699.0488 8.0659 731.2232 17.9040 743.9215 29.3945 826.3655 18.9835 835.4772 17.7054 870.5556 24.0829 878.7323 7.9379 907.6287 6.7286 942.4782 1.9497 969.3383 38.4325 969.7206 0.8756 981.9240 21.2341 1019.1148 4.0641 1044.2921 17.9563 1045.5644 4.0696 1073.8422 10.9441 1075.8278 3.4120 1080.4416 41.5520 1137.8419 114.6114 1177.1638 142.3578 1198.6062 1.0677 1238.5113 352.2077 1266.3928 75.7095 1313.4753 115.0608 1315.9360 455.3431 1326.3142 68.9283 1335.8397 149.3071 1360.9185 20.4071 1366.1866 84.3758 1441.8140 0.1028 1443.9696 0.0895 1476.2631 14.6610 1500.5930 1.1028 1517.4154 13.4368 1517.4993 117.1634 1518.7670 8.9786 1531.7364 8.7506 1534.4202 49.5889 1558.1301 107.5254 1648.0465 83.3514 1649.8852 12.2966 1669.2288 110.2940 1671.0627 62.6876 1803.4735 214.4652 3042.9477 34.2503 3044.5712 24.6404 3100.7512 14.3322 3101.1382 25.5346 3127.2145 11.6641 3127.5167 21.1166 3176.9882 20.8873 3207.8607 3.9297 3230.6561 0.4720 3236.0139 2.2755 3243.7329 3.0480 > 0.82960 GHz 0.14514 GHz 0.12934 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$