NIST 06301401573D 1 1.00000 -542.35209 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 29 0 0 0 0 0 0 0 0999 V2000 0.2579 -0.0097 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5449 0.0040 0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6839 -0.0625 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7640 0.9724 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 1.2153 -1.0609 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5957 2.1405 -0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8611 1.4377 -0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0679 2.3849 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3506 1.7041 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5634 2.6424 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8383 1.9575 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9717 1.4888 1.1301 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5301 0.0262 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 -0.0583 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8318 0.0673 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3403 0.0386 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 -1.0432 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3052 2.9414 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7271 2.5529 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0719 0.5911 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6766 1.0252 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8379 3.2403 0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2426 2.8027 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5795 0.8447 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1762 1.2899 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3323 3.5028 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 3.0535 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6844 2.6537 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1171 1.1148 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7035 1.5652 1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 6 7 1 0 3 4 1 0 7 8 1 0 8 9 1 0 4 5 1 0 9 10 1 0 2 3 1 0 10 11 1 0 5 6 1 0 4 12 2 0 1 13 1 0 1 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 8 22 1 0 8 23 1 0 9 24 1 0 9 25 1 0 10 26 1 0 10 27 1 0 11 28 1 0 11 29 1 0 11 30 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. > 2014-06-30 > R5331 > B3LYP/6-31G* > 1.7633 debye > -542.352092041 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 19.3125 0.0305 34.6751 1.2096 48.8510 0.0035 49.4707 0.2746 73.8875 0.3840 93.0395 0.4197 123.7683 0.6055 132.0274 0.0613 142.1968 0.0564 196.2575 2.4927 246.0913 0.0523 250.0128 0.0269 275.1314 2.3387 327.2677 22.4130 386.8311 0.9559 423.8089 1.5623 437.3769 1.2359 531.4511 0.3024 566.7115 0.2356 622.5347 18.7813 725.9823 8.8380 740.8327 4.4659 761.3534 1.0856 812.1649 1.4519 891.2226 1.0982 905.7180 2.7468 926.6986 5.1494 936.4327 1.5839 944.8035 35.8164 965.2518 12.1577 1003.9158 11.1630 1023.0201 2.7153 1033.9995 28.5000 1039.0295 4.5787 1051.4853 3.1829 1065.8831 7.3721 1076.7486 0.2327 1147.3100 37.9914 1148.3767 10.0910 1202.7050 282.4005 1216.5751 102.2536 1249.0941 58.4159 1255.0057 26.7909 1273.5256 3.0961 1309.8518 3.0713 1329.3779 17.1608 1341.4994 1.8341 1342.4742 1.8175 1349.6875 0.5287 1354.8736 0.0648 1371.0326 119.9093 1402.8263 5.9428 1427.4453 1.3370 1441.8013 2.9514 1443.1946 0.1539 1472.4369 9.7415 1488.4834 8.4960 1513.4105 6.5247 1516.7723 0.3235 1517.8605 3.2112 1525.8783 1.2684 1530.0335 5.9016 1536.3802 0.6096 1543.9824 4.5946 1737.8903 7.8104 1820.7889 180.1029 3012.4705 11.6645 3014.9625 0.5355 3018.5458 8.2594 3028.8498 62.5882 3037.0850 0.2729 3042.1441 33.7725 3046.1376 26.1473 3051.1045 8.9244 3069.7283 48.8319 3085.4912 31.3904 3094.4867 33.1786 3106.6096 68.1986 3110.9570 6.3802 3112.1597 44.1232 3141.8544 25.3700 3156.8292 10.3116 3186.5784 3.5934 3238.6310 19.1666 > 3.59612 GHz 0.22655 GHz 0.22191 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$