NIST 07011508483D 1 1.00000 -308.67156 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 15 15 0 0 0 0 0 0 0 0999 V2000 4.0161 0.8054 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5185 0.9959 0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5518 2.1713 1.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 2.2238 1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3039 3.0440 1.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 2.7866 1.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2893 4.2026 2.0508 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2877 -0.0131 1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4068 0.5210 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8512 0.1932 0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1057 2.1111 2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2183 2.6482 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5155 3.1355 2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 3.6626 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0288 2.0505 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 3 1 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 3 1 0 0 0 0 5 7 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 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 > 1120-73-6 > B3LYP/6-31G* > 3.2665 debye > -308.671555061 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 86.1377 2.9846 105.4027 0.2553 228.2243 1.6824 255.8118 4.3061 332.2177 0.0397 483.2846 6.8125 598.4301 0.3674 605.0035 1.8568 688.2993 1.2732 770.3219 5.8220 813.5969 12.9695 878.4871 0.6283 924.1395 1.3600 994.7744 15.7038 1034.4444 8.0878 1045.7042 12.4803 1083.1147 1.0488 1084.0769 30.2238 1166.1778 0.0002 1231.4139 10.1108 1242.5265 0.5498 1294.9798 9.6522 1339.5946 7.3962 1362.6224 29.2520 1443.4746 2.6235 1481.6425 3.3364 1503.5976 6.4137 1514.8473 7.0033 1517.1832 6.7020 1712.9006 11.4923 1807.9795 249.7606 3041.4879 31.9292 3051.3970 19.3426 3065.1858 15.1843 3078.3981 9.9799 3104.9927 12.1820 3117.0408 11.1091 3133.4633 16.1825 3193.0526 16.5667 > 3.79344 GHz 2.93089 GHz 1.70541 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$