Butanedioic acid, 2-acetyl-, 1,4-diethyl ester NIST 11071316233D 1 1.00000 -766.85100 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 30 0 0 0 0 0 0 0 0999 V2000 3.4234 2.1638 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7257 1.3974 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6941 1.6440 1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4594 -0.1122 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6328 3.6619 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9765 1.5915 1.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3484 1.8442 2.5771 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6599 -1.0311 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3238 -0.5317 -0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 4.3175 0.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6913 4.2071 0.1772 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9916 1.8400 2.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 5.7650 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3374 0.5775 2.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 6.2905 -0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6774 1.8633 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9979 1.9166 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2291 1.7542 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4491 -0.5923 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0922 -1.1990 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 -1.9909 -0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8467 2.2081 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6330 2.6288 2.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7102 6.0789 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4804 6.0930 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1562 0.7852 3.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4763 0.2306 3.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6608 -0.2213 2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3201 7.3860 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1915 5.9808 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 5.9218 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 4 1 0 3 6 1 0 3 7 2 0 4 8 1 0 4 9 2 0 5 10 1 0 5 11 2 0 6 12 1 0 10 13 1 0 12 14 1 0 13 15 1 0 1 16 1 0 1 17 1 0 2 18 1 0 8 19 1 0 8 20 1 0 8 21 1 0 12 22 1 0 12 23 1 0 13 24 1 0 13 25 1 0 14 26 1 0 14 27 1 0 14 28 1 0 15 29 1 0 15 30 1 0 15 31 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. > 2013-11-07 > 1115-30-6 > Butanedioic acid, 2-acetyl-, 1,4-diethyl ester Butanedioic acid, acetyl-, diethyl ester Succinic acid, acetyl-, diethyl ester 2-Acetylsuccinic acid diethyl ester > B3LYP/6-31G* > 2.2581 debye > -766.851002030 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 25.0396 1.2026 31.0966 1.5364 34.6384 2.7985 58.1848 1.4766 64.5666 0.5493 73.6474 1.6238 99.7939 0.8409 101.6217 0.7928 115.3523 3.0713 133.4408 0.1904 174.3217 5.0129 203.5955 0.8799 215.7135 4.6586 260.7428 1.7685 265.0325 0.8634 281.0609 1.5607 327.9314 7.1168 349.4685 4.4833 352.2586 25.1809 417.3667 12.0581 454.4021 5.7630 496.3098 3.9658 541.0055 25.0189 571.6862 8.9409 615.3593 7.7980 666.6457 3.2654 700.0706 2.1645 741.8811 1.6274 803.1556 7.3921 806.8548 3.3187 852.3990 5.6413 870.5621 17.5996 891.8702 9.1605 900.5700 1.9110 939.5395 5.4512 980.1464 13.7984 1015.1080 2.2490 1040.9953 15.4050 1051.4545 47.5058 1060.6915 4.4714 1122.7570 4.4330 1129.1810 20.9330 1135.8261 32.1652 1175.2648 187.2909 1193.4085 239.4850 1206.7047 2.2987 1211.8817 53.2819 1225.7185 188.9607 1260.2013 84.6294 1277.9146 238.5620 1343.1504 3.4968 1344.6481 1.9905 1360.0943 231.3596 1404.8490 15.5264 1418.1617 29.7599 1420.6671 19.0472 1428.3574 23.5120 1442.5019 10.1752 1446.2968 10.7421 1475.6446 25.1866 1490.3493 25.7142 1503.3511 12.0063 1516.1569 7.5034 1516.5177 7.6251 1519.3727 5.8907 1519.4857 4.8567 1536.6189 5.8699 1537.1947 9.2561 1804.4331 145.7411 1808.4969 193.2465 1825.9314 164.4554 3059.7493 0.6462 3059.9146 17.3641 3060.3194 15.0736 3072.3946 3.6761 3094.9354 26.2976 3097.3407 4.5697 3098.6678 20.4958 3124.9533 9.2526 3125.4789 23.1206 3126.9410 25.6306 3136.3259 0.5812 3137.5213 7.5268 3139.3087 8.5849 3158.0454 29.9322 3160.6009 24.0515 3170.3586 9.8203 > 0.86576 GHz 0.32992 GHz 0.26278 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$