NIST 07011518163D 1 1.00000 -613.96376 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 25 0 0 0 0 0 0 0 0999 V2000 3.1283 1.7613 2.2389 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2913 0.9169 2.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5263 1.7581 2.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 1.1499 2.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9064 2.6582 3.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3227 1.6760 1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7998 2.1239 2.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -0.0213 2.6601 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0393 3.4469 3.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4714 2.4582 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8321 3.3513 2.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9268 4.1644 2.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7683 4.1134 0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2720 0.0931 1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2032 0.4833 3.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3008 2.7407 4.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0484 0.9866 0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8895 2.5610 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1543 1.6044 2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8488 2.9468 2.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3386 4.1432 3.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0678 2.3627 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2054 3.1152 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2280 4.3967 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5668 4.8343 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 5 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 6 3 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 6 2 0 0 0 0 10 22 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 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. > 2015-07-01 > 104-21-2 > B3LYP/6-31G* > 3.0294 debye > -613.963757252 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.7234 0.6180 28.2723 2.1837 52.1057 0.2134 56.5276 0.1536 99.0655 4.1016 157.9705 2.3470 174.6906 1.5215 211.0278 8.4300 233.7310 1.3817 252.5170 0.6575 339.3658 1.1138 343.5166 0.5025 425.4430 0.2488 445.1588 7.5949 462.2542 0.9953 531.2689 19.8266 570.8680 15.4189 604.1787 4.7508 633.5476 3.4118 652.8420 0.7345 727.8742 0.7455 769.1315 1.9513 825.7316 14.7392 843.5818 43.3848 855.9081 12.8048 933.4987 5.0837 952.8806 5.4898 964.5429 6.0039 980.1405 38.1025 994.4472 3.9851 1033.5521 0.6863 1052.6819 164.7919 1076.2227 5.4668 1079.3017 51.4832 1148.4223 7.0739 1185.1852 0.7631 1211.1031 48.9735 1218.4909 14.9229 1250.5569 13.8219 1259.1508 6.1253 1278.4097 720.5209 1302.8397 125.0988 1349.5377 11.6188 1373.4436 24.4389 1410.0781 41.6327 1431.3007 27.1842 1470.6540 1.5370 1500.1863 13.3835 1500.9772 11.7266 1505.3975 8.0283 1520.5897 5.6077 1528.7975 5.1955 1534.4572 37.7347 1570.6938 82.9396 1635.9933 16.6890 1677.6537 79.4107 1826.9175 277.4006 3026.4477 55.2991 3071.4856 1.7375 3075.4350 18.7199 3085.7653 43.1168 3121.3325 15.3238 3134.0113 6.5802 3158.9845 26.8111 3181.8794 10.0760 3183.2015 14.6573 3187.4384 12.3202 3217.0464 7.2620 3227.6754 11.1914 > 2.69035 GHz 0.29060 GHz 0.28494 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$