Propanoic acid, 2-(4-chloro-2-methylphenoxy)-, methyl ester NIST 06261315303D 1 1.00000 -1112.87423 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 28 0 0 0 0 0 0 0 0999 V2000 6.2790 1.8767 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6123 0.5109 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9305 2.2286 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3678 2.9145 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6148 -0.4635 -0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9588 0.2484 -0.7313 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 -0.0919 -0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 1.2520 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2423 1.7369 -0.6167 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4064 -1.0916 -0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9070 -1.0305 -1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1590 -1.8661 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9670 -3.1767 0.1855 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1777 -1.3885 1.5618 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8078 -4.0235 1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 3.2740 -0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0168 2.8947 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9429 3.9181 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 2.7278 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8624 -1.5164 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4910 -0.8470 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8906 -1.6005 -1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3135 -2.0400 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0831 -0.4706 -2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4228 -0.5271 -0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6657 -5.0300 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6982 -3.9782 1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9391 -3.7102 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 16 1 0 0 0 4 17 1 0 0 0 4 18 1 0 0 0 4 19 1 0 0 0 5 7 1 0 0 0 5 20 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 3 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 22 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 15 28 1 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. > 2013-06-26 > 23844-56-6 > Propanoic acid, 2-(4-chloro-2-methylphenoxy)-, methyl ester Mecoprop methyl ester > B3LYP/6-31G* > 3.9674 debye > -1112.87422645 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 27.8515 1.0798 33.6978 0.6785 47.0016 0.6471 99.8237 0.1180 126.3691 0.2076 132.7068 0.8729 144.6606 0.1490 154.0715 2.1380 201.0349 0.9850 212.4727 1.7022 224.0267 2.7184 236.7635 0.9952 247.7644 1.2709 276.7173 0.3975 327.7558 6.8768 330.4400 14.1477 363.7905 3.4689 415.7195 1.3856 455.3733 1.5234 469.6742 1.2256 525.1125 4.1155 564.6504 1.8230 584.5715 0.9925 670.4713 32.2203 697.5883 14.1818 717.6464 0.2831 750.4949 7.1482 792.6503 10.2940 821.0423 33.1289 861.9682 5.2028 888.7824 31.4372 892.1778 10.9280 930.7521 0.2433 965.8023 6.0603 1012.9213 13.5583 1026.7437 9.3207 1072.9272 16.9153 1076.0949 3.3966 1122.6657 45.1556 1128.6529 6.4983 1160.9729 22.0763 1178.9968 233.3089 1184.7571 6.7289 1208.9749 123.2670 1221.0294 74.7430 1233.4590 184.2180 1287.9409 180.1884 1314.4593 15.2984 1351.2039 26.8734 1373.2338 9.8382 1396.0066 22.0904 1430.8681 12.6828 1442.8701 5.7971 1447.5267 11.8189 1491.7354 5.1625 1507.5537 5.7189 1513.1236 6.6266 1516.0286 10.5024 1521.2025 8.2617 1523.8943 9.1063 1528.1986 5.1834 1539.7646 180.0071 1636.1209 1.3919 1653.3232 13.6742 1846.7761 168.3831 3052.4486 23.3505 3061.0027 16.4984 3069.8752 12.6018 3078.9240 28.3854 3106.4997 13.3174 3135.0652 18.9257 3148.2260 14.9435 3151.9245 12.2854 3155.6286 17.7673 3187.2071 15.3157 3211.9136 5.6454 3215.8807 5.9720 3229.8360 5.1799 > 0.91149 GHz 0.27844 GHz 0.23105 GHz > Gaussian 09, Revision D.01 > Jennifer Skerritt $$$$