Propanoic acid, 2-methyl-, 2-methylpropyl ester NIST 06201314153D 1 1.00000 -464.96303 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 25 0 0 0 0 0 0 0 0999 V2000 2.7566 1.1542 0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9322 0.5726 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1202 1.4527 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0074 -0.5162 -0.8265 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5633 0.3961 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0955 2.7717 -0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1764 1.7047 1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3494 1.2043 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2363 2.5345 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9199 0.3546 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9996 0.8729 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5336 0.1914 -1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 -0.5672 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9934 3.3598 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0700 2.5887 -1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 3.3719 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0738 2.2808 1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2118 0.7637 2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3006 2.2692 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4844 1.4236 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6142 3.1210 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 3.1363 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0845 2.3608 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8008 0.9035 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8577 -0.5795 0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0898 0.0937 -1.0237 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 2 0 3 6 1 0 3 7 1 0 5 8 1 0 8 9 1 0 8 10 1 0 3 11 1 0 5 12 1 0 5 13 1 0 6 14 1 0 6 15 1 0 6 16 1 0 7 17 1 0 7 18 1 0 7 19 1 0 8 20 1 0 9 21 1 0 9 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 10 26 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. > 2013-06-20 > 97-85-8 > Propanoic acid, 2-methyl-, 2-methylpropyl ester Isobutyric acid, isobutyl ester 2-Methylpropionic acid isobutyl ester 2-Methylpropyl 2-methylpropanoate > B3LYP/6-31G* > 2.0830 debye > -464.963025483 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 28.6651 0.0153 50.8229 0.4532 56.1782 0.7914 101.1925 0.9661 153.1270 0.4550 212.5056 0.0661 220.1529 0.1756 225.4957 0.0600 248.0845 0.7720 257.4988 0.8841 270.1877 5.2109 281.1021 4.9353 330.1140 1.0640 373.5699 2.0161 429.3671 3.4681 444.1719 0.4933 534.2881 5.0170 628.5586 1.1143 769.3889 4.2743 816.8476 1.4058 873.1207 1.7516 923.0651 3.7998 935.9617 10.8272 941.2785 4.8235 951.3107 2.0077 968.5124 3.3548 981.8339 0.2516 983.8495 4.2807 1015.9051 8.0299 1105.5312 257.6440 1130.1169 0.1107 1161.4343 0.7458 1197.2890 1.3845 1205.3057 4.4358 1213.0426 1.8619 1285.0831 60.1470 1295.0271 261.5743 1346.0615 0.7195 1359.1663 6.7956 1367.7126 1.1109 1390.8643 3.4077 1424.4433 0.5472 1425.9809 4.1776 1429.4536 3.6802 1447.9393 11.3930 1453.9783 2.8730 1518.2111 2.3943 1518.7821 0.9869 1521.0308 0.4236 1522.4483 0.2386 1531.3811 2.7210 1533.9548 4.1777 1535.9072 5.8712 1542.1657 25.9488 1544.8307 7.5828 1819.7307 225.8179 3030.9725 7.6222 3041.0260 22.4983 3045.1837 21.2417 3052.1742 28.4803 3055.1219 17.0366 3060.9573 28.3597 3082.5651 6.1045 3102.3818 1.0122 3104.6640 15.9404 3112.1555 71.2341 3118.0547 16.6824 3118.1738 37.3203 3119.9814 41.8089 3130.6569 6.1684 3133.1223 32.2290 3136.9958 47.8853 > 2.25086 GHz 0.65118 GHz 0.59250 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$