Butanoic acid, 1-methylethyl ester NIST 06201314163D 1 1.00000 -425.65419 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 22 0 0 0 0 0 0 0 0999 V2000 0.1442 -0.2534 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 0.5131 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9757 1.9225 0.6974 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6274 0.1318 0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3518 2.8251 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0543 4.2373 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8559 2.5331 -1.3017 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4069 5.3058 -0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1020 6.7228 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8645 0.0681 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 -1.3270 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2729 -0.0913 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0399 0.3832 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 0.7091 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7964 -0.9322 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8199 0.3162 1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0079 4.2857 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6044 4.4004 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4681 5.2163 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8553 5.1028 -1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3616 7.4689 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0373 6.8446 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6698 6.9614 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 6 8 1 0 8 9 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 4 14 1 0 4 15 1 0 4 16 1 0 6 17 1 0 6 18 1 0 8 19 1 0 8 20 1 0 9 21 1 0 9 22 1 0 9 23 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 > 638-11-9 > Butanoic acid, 1-methylethyl ester Butyric acid, isopropyl ester 1-Methylethyl butanoate 2-Propyl butanoate > B3LYP/6-31G* > 1.6851 debye > -425.654188643 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 24.9810 0.0174 57.0106 1.0999 73.2981 0.4311 115.1324 0.9079 124.4819 2.3642 225.1201 0.5920 236.1582 5.5112 247.6455 0.0594 268.2963 2.5039 289.4314 1.7103 353.3212 3.4991 406.0901 5.0988 433.3333 3.4411 485.8792 1.0534 586.3097 3.7556 716.1818 3.9585 755.3116 7.4781 830.8814 5.2695 894.8051 0.8380 909.4902 7.1372 917.6752 2.1049 946.7243 0.7380 961.8073 2.3246 984.3912 25.9652 1058.6374 2.9646 1134.1742 1.8547 1135.5923 0.5018 1153.4734 163.4652 1173.9857 11.3784 1216.4026 176.0037 1219.7508 191.4289 1264.9550 0.2934 1337.5152 3.8371 1344.3242 88.0959 1379.5482 4.5835 1398.4727 3.9951 1427.4846 48.0633 1430.3165 21.2824 1443.7840 1.3982 1446.0863 4.2377 1490.7481 10.4519 1512.3883 1.5935 1517.5794 2.0135 1518.8590 2.6150 1526.4600 2.5587 1530.7835 6.1919 1537.8713 4.0394 1541.4065 9.1954 1814.5868 189.6575 3040.4037 19.8540 3043.4075 16.4251 3054.4810 13.8401 3059.2281 19.5265 3062.7402 22.8384 3069.7514 3.7808 3089.8122 0.0448 3095.2966 1.1623 3113.1776 64.6942 3115.7632 39.9845 3121.1160 2.7430 3132.1464 48.4359 3134.4120 30.7454 3146.3366 17.7080 > 4.10517 GHz 0.66551 GHz 0.62483 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$