NIST 07071504223D 1 1.00000 -391.88445 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 28 0 0 0 0 0 0 0 0999 V2000 1.2659 -1.2550 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2558 -1.8157 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 -1.8347 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7695 -0.4960 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 0.6823 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9966 1.9502 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 1.7622 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4311 1.1420 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 -0.1251 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 -1.7576 -1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3223 -1.2553 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 -2.8457 0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8354 -2.1896 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 -2.5843 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 -0.6581 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 -0.2383 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 0.3554 1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7103 0.9635 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9988 2.7044 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5969 2.3749 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 2.7415 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4276 1.1397 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 0.9055 1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1977 1.8750 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 0.1533 -0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7991 -0.4958 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7711 -2.5855 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1103 -1.3653 -2.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 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. > 2015-07-07 > 56133-38-1 > B3LYP/6-31G* > 0.3932 debye > -391.884450473 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 97.7784 0.1598 144.5848 0.3099 169.7699 0.0435 178.0724 0.0429 240.3551 0.0435 278.7491 0.0969 330.0976 0.2496 344.5830 0.4371 359.7831 0.5918 411.7498 0.4415 414.9012 0.7796 468.4963 0.2260 509.8980 0.1989 582.5625 5.0536 707.8658 2.1292 710.6303 5.9364 741.4143 2.9295 780.8818 0.4136 807.9248 0.4994 823.9650 1.0208 872.2369 0.3706 913.1255 1.8268 920.1039 36.6619 931.1234 1.3193 970.4516 3.1433 1004.8993 0.4025 1014.3200 1.2913 1038.3512 1.7739 1046.8297 0.2105 1077.0931 0.6071 1090.8912 0.1913 1101.8181 0.7945 1120.4723 0.1308 1183.9269 0.3620 1193.9864 0.5357 1218.8909 1.5169 1239.1872 0.4409 1253.1888 0.4579 1291.1192 2.4145 1296.9823 1.3597 1323.8103 0.6704 1342.9372 0.5802 1357.5965 2.9531 1375.7887 4.3679 1377.6439 3.2135 1396.0556 4.3476 1405.0953 0.1478 1409.8095 6.6009 1417.3726 0.1707 1420.2122 0.1884 1472.3400 2.6425 1509.3320 5.4379 1513.7667 0.4899 1518.2257 1.2830 1519.4476 2.4892 1523.3667 5.5830 1526.8217 4.7820 1538.9397 3.2173 1550.7381 11.3895 1723.6213 9.2804 3006.7671 34.0551 3020.1718 32.2033 3026.4563 18.2760 3039.3767 20.0077 3041.2094 32.5072 3044.7594 26.5331 3048.3392 47.2917 3055.1896 33.8011 3056.1861 15.1022 3062.6460 2.1558 3064.1523 6.6028 3073.8247 61.6873 3082.3105 11.0220 3085.7504 113.0903 3092.9361 39.1851 3096.0748 77.3227 3152.0480 10.3429 3225.5967 19.8742 > 1.52473 GHz 1.28194 GHz 0.85923 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$