2-Octanol, 2-propanoate NIST 07231407163D 1 1.00000 -582.88744 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 35 34 0 0 0 0 0 0 0 0999 V2000 -0.8120 -4.3352 2.8127 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4192 -3.1917 2.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6742 -0.7853 3.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4636 -1.7054 1.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6824 -2.4615 3.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2454 -2.0385 3.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8238 -2.9705 2.2722 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8117 -1.0496 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 0.0502 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0515 0.6228 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8962 1.7287 -1.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2708 2.3116 -3.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 3.4163 -3.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4609 -0.0595 2.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7767 -0.2232 3.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 -1.3674 4.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 -2.0608 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6990 -3.2938 4.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2409 -1.6225 4.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1978 -2.7927 2.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7478 -1.6901 4.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 -1.1899 2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6266 -1.8416 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1672 -0.6285 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 0.8682 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6701 -0.3550 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8988 -0.1902 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0505 1.0177 -0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0545 2.5380 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8955 1.3331 -2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1131 1.5039 -3.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2724 2.7070 -2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6463 3.8139 -4.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2671 4.2531 -3.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 3.0418 -4.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 6 2 1 0 7 2 1 0 4 3 1 0 14 3 1 0 15 3 1 0 16 3 1 0 7 4 1 0 8 4 1 0 17 4 1 0 6 5 1 0 18 5 1 0 19 5 1 0 20 5 1 0 21 6 1 0 22 6 1 0 9 8 1 0 23 8 1 0 24 8 1 0 10 9 1 0 25 9 1 0 26 9 1 0 11 10 1 0 27 10 1 0 28 10 1 0 12 11 1 0 29 11 1 0 30 11 1 0 13 12 1 0 31 12 1 0 32 12 1 0 33 13 1 0 34 13 1 0 35 13 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. > 2014-07-23 > U164415 > 2-Octanol, 2-propanoate 2-Octanol, propanoate 2-Octyl propanoate 2-Octyl propionate > B3LYP/6-31G* > 4.5645 debye > -582.887439896 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.8387 0.9713 40.1785 1.9269 46.1230 0.7753 61.5732 0.1192 81.5431 0.2055 93.5351 0.1541 114.2422 0.8940 136.6920 0.1265 153.3117 0.0371 180.6585 0.4986 202.1753 0.8083 223.8818 0.2879 239.2128 1.6401 255.2506 0.0362 258.4418 0.2268 275.0686 1.7638 330.5856 4.6666 380.9436 4.1773 409.5947 4.3244 443.8175 4.1048 485.4118 2.7804 540.3023 4.3514 568.8585 0.9704 642.2614 9.1691 740.3602 4.1567 753.5033 0.0711 759.4165 1.0916 803.1807 1.0216 829.4944 9.4964 864.4086 0.4032 898.9057 1.1446 907.8566 0.7506 969.6301 11.8808 988.7560 5.1969 1010.4462 1.4571 1024.9883 2.4590 1036.8113 5.7697 1056.8093 5.0776 1063.3655 0.7140 1075.3913 0.6323 1095.0448 19.7173 1108.2825 51.5132 1113.7082 4.7553 1151.6459 21.8204 1160.8850 26.3632 1182.1377 373.5986 1213.4275 29.5856 1246.0249 9.9973 1268.5243 7.6035 1296.1781 4.2789 1306.4448 0.8589 1328.3657 16.5359 1338.4198 1.6037 1348.1408 0.5143 1355.5275 2.0399 1379.5222 2.0323 1390.3347 48.9616 1407.1961 3.5573 1419.2358 12.4943 1426.9745 0.5028 1431.1956 25.5208 1441.7561 0.8371 1442.8053 3.9990 1446.8877 20.1165 1492.0590 5.3281 1513.4469 0.5370 1515.9517 0.1793 1518.0142 0.6925 1523.6363 5.3205 1526.1874 1.1332 1529.8959 9.0238 1530.4250 3.8814 1530.8207 6.1133 1534.9674 3.8558 1537.9075 0.3290 1544.6885 4.1757 1828.3745 323.3051 3013.1300 2.4109 3016.6669 0.4907 3024.0222 5.1582 3029.9686 78.8593 3035.3488 1.0561 3042.3452 40.4885 3045.6391 0.5599 3047.2590 44.4486 3056.2093 7.1064 3059.3917 1.5362 3064.7983 11.4098 3066.8079 47.6280 3067.1683 5.9851 3073.7472 53.6897 3094.4479 72.2521 3106.9387 69.1943 3112.2711 13.4828 3112.5067 42.0729 3130.1054 27.5431 3133.1163 24.2427 3144.7281 26.5491 3154.9404 21.7473 > 1.64322 GHz 0.21768 GHz 0.20967 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$