NIST 08101209293D 1 1.00000 -691.15082 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 29 0 0 0 0 0 0 0 0999 V2000 6.3079 4.2943 -1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8903 3.0967 -0.6034 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1054 2.0007 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3908 5.3345 -1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7578 0.8606 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7305 1.9528 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2586 6.5824 -0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5349 5.0688 -2.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0430 -0.3086 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0281 0.7714 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2484 7.5565 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5278 6.0358 -2.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6694 -0.3707 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3851 7.2841 -1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -1.6179 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7278 -1.7655 -0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8598 4.0669 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5092 4.6499 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8188 0.9267 0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 2.8241 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 6.7945 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6482 4.0967 -2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5491 -1.1901 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9661 0.7132 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1327 8.5229 -0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4127 5.8182 -2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1584 8.0388 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5263 -2.4603 0.5933 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 13 15 1 0 15 16 2 0 3 5 1 0 5 9 2 0 9 13 1 0 13 10 2 0 10 6 1 0 3 6 2 0 4 7 1 0 7 11 2 0 11 14 1 0 14 12 2 0 12 8 1 0 4 8 2 0 1 17 1 0 1 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 8 22 1 0 9 23 1 0 10 24 1 0 11 25 1 0 12 26 1 0 14 27 1 0 15 28 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 > 4397-53-9 > B3LYP/6-31G* > 4.4654 debye > -691.150817119 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.3557 0.3656 26.2646 0.3744 59.9487 0.3043 88.3933 0.3210 117.2940 8.1665 142.6712 4.8023 203.3749 1.9206 233.2963 3.1998 238.3769 0.9231 315.0502 3.9186 339.1307 1.6430 411.4150 0.2476 416.5183 0.6436 431.5850 0.6296 470.7456 0.8706 515.6483 10.9020 526.3418 6.7317 586.7383 0.1438 634.8167 5.7324 639.9181 21.7140 658.1943 25.4657 712.1354 18.6847 723.9314 0.0538 760.2282 41.5132 806.3749 6.2561 833.6081 2.4431 845.0702 51.6760 852.7960 6.0539 860.8402 0.0515 881.4922 42.0092 929.1080 11.7763 962.5463 0.0108 968.3747 0.0366 975.2754 0.4532 998.4880 0.9062 1017.8666 7.8504 1026.3617 7.2876 1028.4190 3.3386 1032.8303 0.3319 1045.4828 108.4399 1059.1649 1.0737 1120.9127 2.7250 1143.6356 9.3489 1190.1474 176.5350 1194.2422 0.2573 1214.2442 2.3249 1240.4510 27.0470 1248.4398 36.6785 1268.7695 14.4533 1300.5176 526.8539 1339.5349 3.3498 1356.7815 12.3379 1364.4007 91.3609 1368.6894 13.5304 1430.8523 74.5916 1440.8304 3.9343 1475.4552 6.6066 1503.5451 10.7489 1536.6471 38.9248 1549.5806 0.5738 1561.7860 49.4287 1624.9876 6.2372 1648.1557 2.5174 1662.2415 362.1003 1668.8417 0.1911 1792.8056 273.1337 2898.6224 165.3372 3019.3858 24.8990 3067.9003 26.2631 3178.8917 6.8168 3181.7595 11.7168 3185.9643 0.3997 3195.0751 15.1201 3203.6201 34.8074 3212.2601 18.2718 3212.9798 1.1865 3220.1446 5.0338 3233.3537 12.1242 > 2.36917 GHz 0.17874 GHz 0.17157 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$