NIST 07281410513D 1 1.00000 -596.47471 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 31 0 0 0 0 0 0 0 1 V2000 3.7256 0.7625 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9809 -0.0393 0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 0.7610 -1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4849 2.1223 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2722 -0.3985 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7659 2.1664 2.1312 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9327 3.1547 0.4719 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5791 -0.5902 2.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6579 -0.5884 3.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 0.8528 1.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2736 1.0812 2.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 1.1813 3.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4427 0.2138 4.2337 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8294 0.1345 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8138 -0.8585 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7395 0.6332 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 0.5834 -1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8731 1.6959 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3145 -0.3543 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8648 -1.3798 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7194 3.1030 2.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 -1.3113 1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5289 -0.8434 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6095 -0.1510 4.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5497 -1.5770 4.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9899 1.5231 1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 0.9706 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 0.1260 2.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7857 1.0778 3.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5381 2.1876 3.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 4 6 1 0 4 7 2 0 6 11 1 0 11 12 1 0 1 2 1 0 2 5 1 0 5 3 1 0 1 3 1 0 12 10 1 0 10 8 1 0 8 9 1 0 9 13 1 0 12 13 1 0 1 14 1 0 2 15 1 0 2 16 1 0 3 17 1 0 3 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 8 22 1 0 8 23 1 0 9 24 1 0 9 25 1 0 10 26 1 0 10 27 1 0 11 28 1 0 11 29 1 0 12 30 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. > 2014-07-28 > U307045 > B3LYP/6-31G* > 3.4440 debye > -596.474705400 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 24.0654 0.1670 38.9151 0.1325 46.4114 1.3694 58.8788 0.4506 80.1751 2.3777 125.1459 1.1014 175.2504 2.5802 202.0838 2.4334 264.0561 3.3112 276.2475 2.2103 302.9733 7.2378 349.9923 1.3379 414.0612 1.9495 507.3679 15.5798 587.7612 11.6705 600.4792 0.6922 613.4708 63.9861 654.6942 17.0634 707.9358 19.7229 725.4299 28.1560 767.6739 5.0271 803.0654 4.6987 816.0702 1.2069 882.9886 1.2631 886.9957 2.9071 899.9804 9.2547 933.0184 3.0980 937.5271 5.4949 944.2456 1.6019 958.4694 14.5149 972.0078 1.9189 998.1947 8.2973 1006.2421 4.2073 1034.9776 0.4782 1058.2078 5.9797 1095.7097 13.7579 1111.2049 35.8492 1116.4156 130.7982 1139.6181 11.8111 1173.7361 18.4715 1208.0847 22.9659 1219.1748 8.0712 1220.3143 4.0526 1243.4700 3.5472 1259.2056 41.8492 1269.4094 0.5171 1272.3610 0.8535 1280.3316 13.8434 1283.8299 17.6755 1297.5146 0.8101 1316.6234 86.7353 1322.9752 4.3051 1338.3450 0.4053 1359.3311 3.2633 1384.7366 9.5396 1408.3562 26.5854 1421.6540 3.2518 1428.8362 87.4573 1504.8904 64.6336 1508.0292 2.2060 1516.8697 4.4526 1518.6581 3.8170 1521.0080 1.7480 1533.1425 4.1640 1540.6638 1.5070 1554.6931 1.0335 1775.4703 333.0465 2997.1927 83.7750 3008.6767 58.0364 3046.7200 31.7146 3064.2278 13.7773 3067.5693 45.9472 3070.2183 28.6154 3071.4089 43.3678 3074.5194 25.9530 3086.2120 30.9535 3105.4671 40.9274 3111.4943 8.1682 3116.8362 13.5737 3125.9405 55.9223 3126.2463 28.1092 3138.3206 21.8005 3148.4274 28.7577 3572.4245 14.2797 > 1.44561 GHz 0.38665 GHz 0.35341 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$