NIST 08031215053D 1 1.00000 -405.73314 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 24 0 0 0 0 0 0 0 0999 V2000 0.7279 1.0142 -1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3338 1.3209 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4448 0.3717 -0.1721 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8031 1.9461 -1.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 0.3042 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 0.6376 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1924 -0.8095 1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4517 -0.4627 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1959 -0.6179 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 -0.0227 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3137 1.1013 -2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6664 2.3703 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 1.2541 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2559 1.8302 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3939 0.1146 1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6279 1.2707 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8365 0.6971 -2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8887 1.6201 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6812 -1.7742 1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 -0.8252 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1505 -0.2255 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9573 -1.4078 -1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8993 -1.4587 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7939 0.2857 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 1 0 3 5 1 0 5 7 1 0 7 9 1 0 9 8 1 0 8 6 1 0 3 6 1 0 1 10 1 0 1 11 1 0 2 12 1 0 2 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 7 20 1 0 8 21 1 0 8 22 1 0 9 23 1 0 9 24 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 > 3040-44-6 > B3LYP/6-31G* > 1.6896 debye > -405.733137265 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 58.5080 3.8947 83.4210 2.2878 119.5482 2.2162 219.4223 0.4101 244.5770 0.6891 300.0045 41.7571 326.9204 37.8010 336.6511 50.2364 380.5954 7.3243 420.8335 10.4598 466.3072 0.3719 485.7384 1.8566 596.4279 1.3707 794.1387 8.7326 807.3126 2.0256 827.7890 0.5469 874.5800 4.0966 880.2894 3.1391 915.6892 0.6053 989.0173 1.4839 1012.0296 4.0864 1040.0385 44.0356 1058.9252 11.3538 1081.2986 98.3517 1086.6314 3.4789 1101.2800 4.0790 1130.9252 36.9777 1154.5706 28.9861 1188.7118 2.9140 1194.4166 11.1924 1204.5722 14.9018 1285.9943 20.6031 1304.2508 2.1547 1312.4587 9.2823 1331.0061 1.9098 1347.8821 12.5400 1359.0501 11.1394 1373.6836 0.3047 1401.1752 4.2241 1405.0849 9.6993 1406.6499 13.3409 1421.2188 42.7901 1441.4213 0.0300 1457.8678 10.5226 1505.6180 1.5743 1514.1510 5.9175 1516.4384 2.3053 1524.8198 2.7640 1528.2879 2.7415 1540.9742 2.7027 1545.5142 1.1652 2897.6950 25.2370 2906.1764 100.9911 2949.1108 79.2327 3019.8372 61.8660 3026.4063 27.8001 3041.6805 33.0159 3043.5847 23.8661 3044.3741 7.7278 3071.0063 68.0315 3076.3562 50.9588 3083.9101 25.3715 3089.6598 60.4862 3094.1469 41.2165 3115.9661 53.9432 3737.8372 9.2832 > 3.89007 GHz 0.79396 GHz 0.70156 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$