NIST 07071511463D 1 1.00000 -466.12426 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 27 0 0 0 0 0 0 0 0999 V2000 -2.0697 0.0075 0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5499 -0.1587 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3531 1.3713 0.9701 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6919 -0.5188 -0.2727 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 0.5301 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6460 0.3153 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 1.0054 -1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8510 0.7899 -1.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7311 1.6741 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9775 -1.9017 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4980 -0.5157 1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1532 0.2349 1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3235 -1.2339 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 0.1541 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0946 1.6032 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 0.6837 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -0.7631 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8941 0.6378 -2.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1176 2.0824 -1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3119 1.2956 -2.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3242 1.1787 -0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0991 -0.2766 -1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8003 2.7581 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3145 1.3609 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1435 1.1884 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5411 -2.1451 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0674 -2.5198 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5894 -2.1563 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 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 > 1599-47-9 > B3LYP/6-31G* > 1.7855 debye > -466.124262496 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 43.0362 0.5021 55.5678 0.4952 78.3618 1.9061 82.3847 0.9211 121.7972 1.9680 128.9004 0.9686 141.4864 0.0979 163.6317 0.2418 182.2339 2.9750 220.6819 6.7847 252.9583 0.0172 283.1149 1.0648 324.1243 1.9267 356.3527 1.1902 407.3503 3.2951 431.8465 0.8237 547.9769 4.7589 690.9654 2.4075 741.2755 2.4233 767.2265 1.2959 845.5607 4.3628 882.7435 10.5071 911.5750 9.0420 944.9009 31.8789 1011.3486 18.5000 1033.4601 0.9055 1048.5715 15.5667 1074.3532 0.4405 1080.2111 9.0482 1123.3104 179.6179 1142.8322 5.6830 1161.3650 85.9780 1174.6497 59.6142 1186.8047 9.6470 1191.4941 5.0481 1223.4581 32.2522 1243.2648 32.7829 1255.3061 41.3805 1284.2199 1.4796 1315.5128 5.6918 1346.6414 1.5744 1350.9484 3.7105 1359.0647 13.3386 1401.1106 56.6503 1417.4957 18.3797 1420.3243 32.0305 1429.3066 6.2845 1441.8877 2.7814 1496.6415 2.9516 1504.2812 3.8262 1506.9660 0.9068 1512.7755 4.3399 1516.8981 0.3379 1520.8878 3.2588 1522.8563 1.8135 1530.3288 5.6417 1535.8750 1.1368 1540.1999 4.5806 1542.6661 6.8102 1545.2486 4.4283 2910.9435 73.7628 2996.1959 54.7483 3006.4393 73.8199 3009.1723 16.0313 3027.7635 32.1243 3033.8775 5.7627 3037.8397 35.3900 3040.3464 33.7701 3045.2816 58.0974 3055.3245 41.8136 3061.3987 29.1943 3072.3480 7.3860 3095.5943 40.1903 3100.4639 17.9154 3105.3270 106.4994 3109.4341 45.6248 3135.3081 30.4077 3148.0317 28.5561 > 2.33535 GHz 0.48772 GHz 0.43707 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$