NIST 08031215043D 1 1.00000 -404.52461 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 23 0 0 0 0 0 0 0 0999 V2000 -3.1828 -0.6879 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0552 0.0808 0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7818 -0.2411 -0.0612 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1518 1.0851 1.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5353 2.0440 0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8558 1.7841 2.7253 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 0.3092 2.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 1.1957 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2262 -0.4688 1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5664 -0.5420 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1963 -1.7657 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8772 0.6205 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5082 -0.5994 1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3355 2.6126 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8979 2.7692 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5735 2.2779 2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4460 -0.3682 3.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3744 1.0157 2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6729 1.4973 -0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1142 1.3383 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 -0.1636 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2443 -1.5473 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 4 6 1 0 9 7 1 0 7 4 1 0 4 5 1 0 5 8 1 0 8 3 1 0 9 3 1 0 3 1 1 0 1 2 1 0 4 2 1 0 1 10 1 0 1 11 1 0 2 12 1 0 2 13 1 0 5 14 1 0 5 15 1 0 6 16 1 0 7 17 1 0 7 18 1 0 8 19 1 0 8 20 1 0 9 21 1 0 9 22 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. > 2012-08-03 > 26458-74-2 > B3LYP/6-31G* > 1.2174 debye > -404.524609334 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 82.8604 0.0700 271.5644 7.3423 278.5800 1.8871 296.2019 80.5691 378.6955 4.4894 382.5259 11.7267 434.2560 4.8884 440.0226 7.6035 520.9943 0.4229 548.9547 0.3654 553.6712 0.1085 701.7934 18.0336 792.2946 13.6040 816.0126 0.0404 843.5641 2.1488 844.6759 2.0918 934.7342 8.2942 935.8526 1.4234 940.0284 22.9124 980.7189 0.0029 982.6143 16.0760 1024.0905 16.4580 1032.7567 10.2524 1072.0592 12.9513 1073.6447 16.8846 1140.9332 86.4371 1173.6083 0.0729 1181.8267 10.0897 1213.0218 13.5343 1248.6384 15.9968 1273.1124 0.0894 1298.9379 0.5021 1300.5292 4.9420 1307.3530 5.9916 1350.5511 37.8872 1366.0307 7.9542 1366.9470 7.2026 1370.8955 22.8916 1377.2883 9.5577 1404.0770 1.4612 1427.8266 25.5033 1510.7058 0.5404 1512.6260 0.6170 1524.1575 5.9679 1525.8704 5.5162 1528.3433 2.5006 1550.0802 0.0378 3026.1770 10.0456 3032.0574 70.8001 3052.9814 28.3492 3056.1704 49.6968 3059.4740 89.8100 3065.7719 24.4282 3080.3445 9.3273 3082.5849 1.6642 3088.3309 0.1440 3101.4440 7.5019 3107.2304 72.0953 3111.6919 79.8310 3717.0921 3.7796 > 2.53836 GHz 1.58998 GHz 1.58697 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$