NIST 06221407313D 1 1.00000 -464.68104 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 1.4531 1.3849 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9059 1.4878 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5596 0.1385 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 -0.9851 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4912 -1.1159 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8113 0.2284 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4623 -0.1811 -2.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1597 0.0254 -2.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5439 -0.6329 -2.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6186 0.2773 0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3001 -0.7014 0.9957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8983 2.3209 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0357 2.2273 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4423 1.9113 0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 0.2252 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 -1.9395 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3603 -0.7596 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1656 -1.7228 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1326 -1.6597 -0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -0.1926 -3.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3564 -0.6146 -2.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 1.0587 -2.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5161 -0.8859 -3.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4975 -0.7732 -2.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0581 1.3004 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 7 9 2 0 3 2 1 0 6 10 1 0 4 3 1 0 10 11 2 0 5 4 1 0 6 5 1 0 3 7 1 0 2 1 1 0 7 8 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 8 20 1 0 8 21 1 0 8 22 1 0 9 23 1 0 9 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. > 2014-06-22 > R589663 > B3LYP/6-31G* > 3.2990 debye > -464.681039659 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 37.9710 0.3646 62.0728 1.6929 131.0244 2.9723 181.4266 1.3185 207.2136 1.4399 216.0090 7.2392 245.7430 1.5521 282.1216 1.5948 317.4487 1.7899 330.0272 2.8166 430.3614 3.7624 448.3545 1.1973 480.9615 0.5975 505.9122 1.1488 579.0252 2.4979 645.1281 6.3572 698.1712 5.9373 744.8802 3.0295 774.7468 14.0428 793.1022 2.3086 825.9412 8.3112 892.7681 1.5190 927.5430 38.3611 937.6963 6.0930 950.9981 5.3197 977.9165 3.0436 997.6816 1.5837 1025.9385 0.4434 1038.1786 1.9631 1065.8335 3.1815 1086.5058 0.3763 1090.3380 1.6141 1119.9735 6.3153 1194.1309 44.3632 1202.7922 17.4596 1217.2249 8.6769 1240.4845 5.0267 1315.5553 3.5271 1338.9257 0.3996 1350.5226 3.2295 1368.5869 8.6983 1388.1664 0.8113 1403.0080 10.5452 1421.6951 11.9011 1442.9431 5.7760 1446.2502 4.2626 1478.1564 1.0027 1495.2492 6.9365 1506.0704 1.4111 1520.3710 10.5702 1523.9848 14.1251 1524.7476 10.7501 1715.0175 43.0992 1722.2646 15.1886 1789.0861 251.6622 2896.8247 133.1858 3010.1710 16.4792 3032.2411 17.6902 3045.5827 10.2032 3048.9572 27.9869 3055.9009 18.9421 3056.6049 41.4801 3082.7377 22.7860 3095.5714 26.5860 3101.4526 24.9535 3128.1951 26.3440 3144.0413 21.3933 3154.2868 11.3066 3229.7126 20.6510 > 2.10257 GHz 0.66267 GHz 0.65215 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$