NIST 08011214483D 1 1.00000 -465.88947 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 27 0 0 0 0 0 0 0 0999 V2000 1.2901 0.5278 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6669 0.1597 1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4761 1.0689 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7822 0.4379 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 0.3241 1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5816 0.1781 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 0.9380 -0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0928 0.5183 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8428 0.0716 -0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3554 2.0063 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 -0.2712 1.4979 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -0.2037 2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 1.5672 -1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 0.0407 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0393 -0.2112 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 1.4242 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 1.3176 2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2186 -0.4019 2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5435 -0.8929 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 1.3209 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5286 0.6236 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6835 -0.9971 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9211 0.2401 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9626 2.6451 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4352 2.1916 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8966 2.3152 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5118 -0.0969 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 6 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 1 2 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 3 2 0 1 3 1 0 2 12 1 0 3 13 1 0 4 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 7 20 1 0 9 21 1 0 9 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 10 26 1 0 11 27 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. > 2012-08-01 > 1686-20-0 > B3LYP/6-31G* > 1.4380 debye > -465.889466436 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 59.7559 0.0262 85.0632 1.0530 173.9940 0.3779 174.9984 1.8707 221.1354 0.0841 231.6044 0.2676 252.3832 0.5685 271.0905 2.3908 293.9568 3.1698 307.2891 94.0900 320.9112 3.2493 331.4891 9.7736 368.7398 1.4078 419.3711 2.3569 467.5131 1.9490 494.1115 10.0217 518.1970 13.1997 591.9802 1.6743 602.2291 0.5908 667.8194 5.3982 748.4926 16.5542 781.9386 3.6422 819.3374 4.6313 840.6113 10.9706 924.2201 1.3687 946.4975 8.5952 953.1929 16.8086 976.2763 0.3374 981.5581 4.1205 991.1112 2.2441 1026.1611 3.5101 1045.7854 0.7404 1064.7729 13.1014 1082.0983 3.2268 1126.1711 17.3979 1154.9939 82.6840 1184.7525 10.4072 1194.2825 1.7374 1214.7539 4.6839 1221.9036 15.5071 1246.8943 19.5284 1327.1578 6.7595 1341.2828 1.3129 1366.3249 0.8951 1380.3208 31.7063 1393.0601 19.7929 1428.2953 12.1727 1443.5570 0.1994 1444.9382 14.8609 1454.6459 0.4837 1503.7616 0.9039 1509.7818 5.5718 1512.8538 0.6001 1516.9802 1.1015 1523.9121 6.0592 1531.5883 3.3715 1538.5615 10.5739 1664.9656 0.3822 1738.5585 1.7103 2961.7170 16.5841 2988.6988 46.7493 3029.3643 41.7498 3040.4013 14.7353 3047.7495 37.1660 3074.8391 27.0687 3104.2713 11.4389 3111.5797 56.8813 3120.4551 15.9730 3122.2720 16.9027 3131.3843 24.2139 3142.2514 18.4287 3160.4974 10.4059 3166.9295 32.5083 3186.8200 28.7156 3733.6647 5.2044 > 2.44404 GHz 0.63111 GHz 0.57087 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$