NIST 08031420253D 1 1.00000 -464.95227 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 25 0 0 0 0 0 0 0 0999 V2000 51.1009 29.0176 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5962 29.1283 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 49.1714 30.6078 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 48.9290 28.2409 -1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 49.2491 28.5983 1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 51.6629 27.9470 0.1852 O 0 0 0 0 0 0 0 0 0 0 0 0 51.7301 29.7547 -1.1561 O 0 0 0 0 0 0 0 0 0 0 0 0 49.7852 31.5961 0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 47.4024 28.1126 -1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 53.0552 27.7373 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 48.0786 30.6592 -0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 49.4371 30.9213 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 49.3691 27.2370 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 49.2135 28.6473 -2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 49.8586 29.0757 2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 48.1982 28.8015 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 49.4150 27.5198 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 49.4506 32.6154 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 50.8785 31.5891 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 49.4920 31.3751 1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 47.0473 27.4750 -1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 46.8992 29.0801 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 47.0721 27.6547 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 53.3381 26.8472 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 53.2103 27.5808 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 53.6472 28.5990 0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 7 2 0 2 3 1 0 2 4 1 0 2 5 1 0 3 8 1 0 4 9 1 0 6 10 1 0 3 11 1 0 3 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 8 18 1 0 8 19 1 0 8 20 1 0 9 21 1 0 9 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 10 26 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. > 2014-08-03 > 5296-70-8 > B3LYP/6-31G* > 1.6450 debye > -464.952273339 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.6856 1.6317 89.6565 0.2075 113.9840 0.1362 125.4247 0.5945 144.8082 0.0013 186.0037 0.6718 205.1201 1.1741 225.3215 2.9784 245.7437 2.4872 272.8234 0.9205 285.1569 0.1881 319.1511 3.1430 345.6752 6.7682 349.0059 0.2535 373.2201 8.2821 461.1299 1.3676 502.3473 2.0408 615.9571 2.2807 747.5091 3.3902 768.9404 1.5191 796.9016 4.3963 811.9558 8.6594 882.6355 10.2753 908.6512 0.9558 992.5049 1.6816 1016.5300 4.8265 1023.4616 5.1145 1037.3938 14.0114 1062.5414 1.6398 1097.5632 11.4780 1104.7603 26.7224 1181.3185 60.8627 1185.4884 4.3085 1199.5716 105.1855 1221.8989 75.6297 1237.4485 1.3088 1287.5605 161.1337 1340.1823 8.2906 1361.4390 3.6464 1387.4735 2.6055 1395.2652 1.8382 1438.7244 1.3512 1441.8876 4.8365 1446.4074 5.1909 1491.0476 4.0778 1509.4999 1.7779 1512.7196 6.0027 1518.5198 1.7729 1524.9421 8.5177 1528.1975 4.8855 1530.4837 15.3597 1538.2940 6.6444 1538.6879 8.3632 1541.2265 1.4508 1544.2810 2.7106 1805.8361 179.3488 3040.2576 23.0665 3053.6396 21.5215 3054.3649 5.5498 3058.3613 37.7265 3066.1327 24.1128 3074.2591 34.9419 3076.3868 9.2612 3097.0529 4.4014 3115.4599 32.8279 3117.3428 39.6255 3127.7685 49.9744 3130.9403 50.9425 3132.5739 5.9622 3141.2948 24.5337 3148.5367 22.2126 3178.8565 18.1741 > 1.59169 GHz 1.00225 GHz 0.79991 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$