NIST 08101209303D 1 1.00000 -402.36346 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 18 0 0 0 0 0 0 0 0999 V2000 51.9479 30.0598 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 50.6850 29.1477 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8608 29.3717 1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 49.9470 29.2746 -1.1799 N 0 0 0 0 0 0 0 0 0 0 0 0 51.6091 31.5581 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9181 29.7360 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 48.8094 30.2135 1.1519 O 0 0 0 0 0 0 0 0 0 0 0 0 50.0961 28.8844 2.4331 O 0 0 0 0 0 0 0 0 0 0 0 0 52.4337 29.8044 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 51.0425 28.1146 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 49.2138 28.5685 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 49.4641 30.1705 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 52.5274 32.1482 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 50.9684 31.8144 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 51.1025 31.8833 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 53.8354 30.3269 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 53.1985 28.6764 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 52.4811 29.9590 2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 48.3769 30.3045 2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 6 1 0 2 3 1 0 2 4 1 0 3 7 1 0 3 8 2 0 1 9 1 0 2 10 1 0 4 11 1 0 4 12 1 0 5 13 1 0 5 14 1 0 5 15 1 0 6 16 1 0 6 17 1 0 6 18 1 0 7 19 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. > 2012-08-10 > 516-06-3 > B3LYP/6-31G* > 1.5834 debye > -402.363464648 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 34.3638 0.3328 82.8908 0.9249 177.6523 0.9023 233.2683 4.9851 242.9377 1.2668 254.0603 17.8120 265.8054 25.8482 293.8887 9.0842 355.6120 1.3073 402.9251 5.5135 455.6012 5.9674 538.6270 17.2647 607.8021 59.0375 661.1110 59.5024 736.0182 43.2714 814.6158 9.3687 840.9357 41.2505 937.8657 105.6724 942.3725 37.1514 956.7327 22.1247 978.0062 1.1263 1093.7515 14.9323 1128.8162 85.0446 1138.4871 10.6745 1195.1030 125.9292 1216.8547 11.8436 1249.6062 7.4805 1308.9221 3.6981 1346.9884 18.8748 1370.9460 11.1143 1398.5769 9.9058 1417.5738 9.0995 1435.8222 5.5136 1455.4048 5.3640 1515.4604 0.0857 1525.5182 1.3845 1534.7714 5.1472 1540.0523 10.2691 1707.7397 34.5447 1834.0811 228.8001 3047.4345 22.5960 3051.5218 15.9143 3052.8331 14.4036 3082.1996 14.0910 3112.3637 11.6871 3115.4033 46.2695 3119.0218 32.7579 3129.8576 33.5694 3479.5009 0.2470 3560.6021 0.8789 3680.7964 48.7843 > 2.39300 GHz 1.74450 GHz 1.41186 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$