NIST 07081410293D 1 1.00000 -620.73593 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 35 36 0 0 0 0 0 0 0 0999 V2000 -1.0719 2.2889 0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 0.9123 1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1314 -0.0528 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2736 2.7937 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3483 2.0134 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3214 0.4918 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 0.1580 1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 0.9502 1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4889 2.3262 1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7372 2.5921 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9184 -0.3422 -1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0122 0.4398 2.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8212 -0.6692 3.3378 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0907 1.3442 3.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9533 -0.2161 -1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 3.0050 1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 2.2448 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9077 0.4850 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 1.0344 2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0273 -1.0090 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 3.8733 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0915 -0.8133 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5672 2.4625 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1914 3.0917 1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6959 3.6706 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 2.1446 -1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9518 -0.6112 -0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4926 -1.1769 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9542 0.5255 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8881 1.5174 2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6876 2.3275 3.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5170 0.8657 4.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8841 -1.3046 -1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4443 0.0688 -2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0126 0.0312 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 6 3 1 0 4 5 2 0 5 10 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 1 0 6 5 1 0 3 11 1 0 8 12 1 0 2 1 1 0 12 13 2 0 1 4 1 0 12 14 1 0 3 2 1 0 6 15 1 0 1 16 1 0 1 17 1 0 2 18 1 0 2 19 1 0 3 20 1 0 4 21 1 0 7 22 1 0 9 23 1 0 9 24 1 0 10 25 1 0 10 26 1 0 11 27 1 0 11 28 1 0 11 29 1 0 14 30 1 0 14 31 1 0 14 32 1 0 15 33 1 0 15 34 1 0 15 35 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. > 2014-07-08 > R198673 > B3LYP/6-31G* > 2.7781 debye > -620.735931305 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 44.7736 3.7668 55.1297 0.0191 92.7872 0.6737 119.5644 0.1445 163.3073 0.1556 170.7835 2.4316 202.9019 0.2120 248.2854 0.1334 261.1829 0.7779 279.8662 0.4533 297.8377 0.0978 305.7142 0.8927 344.6282 0.1375 356.0523 0.3865 368.9931 0.4013 387.7041 1.0479 412.4154 1.5000 444.6734 1.2561 480.5218 1.4564 499.7380 0.2160 514.0811 4.9726 566.0572 4.5125 591.8476 22.2066 600.2044 5.7262 650.9160 0.9467 668.0698 3.0719 719.4476 1.5973 787.0745 0.7507 831.6265 4.4290 839.3150 4.0759 856.7025 10.5786 904.6470 2.5671 921.6915 9.9903 944.5482 1.4066 950.7602 40.5528 969.0295 2.3494 982.0350 0.9475 989.8323 2.9946 1006.9837 1.6709 1026.7245 0.6320 1036.6087 1.5399 1055.0917 3.2135 1063.8712 7.3617 1076.3133 7.6262 1085.3037 5.4762 1118.2274 3.8771 1133.1159 0.5902 1151.6510 2.7356 1186.9662 0.6599 1207.6920 5.1848 1222.6624 3.7537 1231.3594 26.7607 1242.8377 48.8314 1265.2581 133.9420 1293.7003 14.2511 1339.3147 2.8554 1340.3306 0.4324 1358.6374 0.9525 1369.8024 0.0079 1384.7553 4.6068 1395.6856 3.0832 1401.2026 0.7680 1410.7332 8.5599 1413.7559 33.7149 1429.5750 7.0099 1445.8530 5.1383 1491.1235 11.8051 1504.5100 6.4357 1507.4847 1.9565 1510.1042 5.2999 1515.8040 0.9235 1520.3325 6.5332 1525.5722 13.9831 1534.7201 3.2203 1546.2802 1.3043 1548.3542 1.0835 1672.7324 137.0108 1739.8536 1.9934 1779.1840 95.9154 3018.4276 50.9606 3018.7965 24.5379 3020.4936 6.9405 3041.1861 29.4032 3047.8142 9.2745 3050.7476 4.5481 3053.2971 13.2631 3056.7678 58.1255 3058.1918 25.2204 3064.9875 51.3335 3081.3348 53.2928 3095.5161 29.2722 3107.2909 13.5118 3112.8281 30.6631 3125.0721 20.6888 3133.1624 35.4366 3141.6451 32.5458 3144.0394 28.0640 3167.5796 12.5112 3168.5678 4.2396 > 1.03170 GHz 0.40641 GHz 0.37535 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$