Pentanoic acid, 4-methyl-1-(1-methylbutyl)-4-penten-2-yn-1-yl ester NIST 08041402003D 1 1.00000 -775.75031 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 44 43 0 0 0 0 0 0 0 0999 V2000 69.2508 50.2114 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 69.0025 51.3433 0.6563 O 0 0 0 0 0 0 0 0 0 0 0 0 68.2221 49.3107 0.3067 O 0 0 0 0 0 0 0 0 0 0 0 0 70.6302 49.7456 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 74.1422 51.4775 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 73.0791 50.3835 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 71.6877 50.8448 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 68.4056 47.9028 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 68.9952 47.2095 1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 67.0047 47.3968 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 69.4939 46.6917 2.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 67.0565 46.0714 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 66.0056 47.3831 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 70.0940 46.0266 3.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 67.3815 44.7796 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 70.7181 44.6754 2.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 70.0942 46.5914 4.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 67.3570 43.5500 -1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 70.9137 48.8608 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 70.5671 49.4070 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 75.1260 51.1241 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 73.8856 52.3588 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 74.2359 51.8044 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 73.3800 49.5024 0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 73.0347 50.0515 -1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 71.3747 51.7195 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 71.7239 51.1792 1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 69.0768 47.8110 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 66.6743 48.1648 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 66.0744 45.9487 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 67.7754 46.1842 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 65.0090 47.1002 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 65.9359 48.3752 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 66.3007 46.6743 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 68.3649 44.8615 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 66.6587 44.6394 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 71.5096 44.7579 2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 71.1490 44.2499 3.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 69.9719 43.9741 2.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 70.5540 46.0894 5.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 69.6404 47.5604 4.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 67.5849 42.6338 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 66.3721 43.4202 -1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 68.0938 43.6408 -2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 3 8 1 0 4 7 1 0 5 6 1 0 6 7 1 0 8 9 1 0 8 10 1 0 9 11 3 0 10 12 1 0 10 13 1 0 11 14 1 0 12 15 1 0 14 16 1 0 14 17 2 0 15 18 1 0 4 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 5 23 1 0 6 24 1 0 6 25 1 0 7 26 1 0 7 27 1 0 8 28 1 0 10 29 1 0 12 30 1 0 12 31 1 0 13 32 1 0 13 33 1 0 13 34 1 0 15 35 1 0 15 36 1 0 16 37 1 0 16 38 1 0 16 39 1 0 17 40 1 0 17 41 1 0 18 42 1 0 18 43 1 0 18 44 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. > 2014-08-04 > U292490 > Pentanoic acid, 4-methyl-1-(1-methylbutyl)-4-penten-2-yn-1-yl ester > B3LYP/6-31G* > 4.3656 debye > -775.750314440 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.6014 0.0257 22.6669 0.1815 33.5606 0.0876 42.1477 1.1824 52.6272 0.6793 60.3296 0.1299 70.0367 0.1783 85.0449 0.2481 91.1463 1.1178 100.2017 1.1996 114.4925 0.5776 139.2257 0.9314 162.8258 1.6120 174.3130 0.2242 195.8935 1.2089 204.2966 1.1902 219.8665 1.6703 230.8045 2.0927 241.8332 0.7619 244.7426 0.1209 247.4440 0.0457 287.8781 0.4342 311.4570 6.1543 334.7356 0.3413 366.1284 1.6593 373.8366 0.5088 398.4901 0.1045 473.0377 4.5762 516.8813 0.2786 547.8174 2.7866 548.2761 1.9600 559.5887 11.3210 588.5496 7.9979 602.1729 0.8252 694.8782 18.1086 741.4704 1.8547 744.0190 4.5334 749.3919 4.2881 759.4538 3.0545 817.9770 0.2646 821.8024 1.2625 855.8333 1.4090 884.2351 1.0035 898.4427 0.0920 921.1980 6.9752 928.7177 33.6587 933.3078 10.4034 952.9102 2.4995 978.8993 15.2894 1023.0013 2.4719 1028.7723 58.4185 1039.9186 4.7298 1042.2424 49.5433 1050.5778 3.9595 1057.1576 0.6719 1079.1195 0.3751 1085.9944 0.6459 1095.4863 4.6271 1129.6941 78.4939 1140.0771 1.3606 1143.1034 10.0141 1156.0384 31.7143 1182.3431 340.3956 1208.8668 23.5835 1253.0124 0.6318 1289.6654 1.1525 1309.3221 52.9931 1316.0057 8.2974 1318.9418 11.1442 1327.0435 5.6148 1334.1094 9.2417 1344.3633 2.1803 1350.7724 1.2570 1360.5879 10.4585 1381.9745 14.8871 1395.3254 82.0809 1414.3673 35.7076 1427.5564 10.5549 1428.4089 11.9389 1437.3069 5.7785 1440.9263 2.9720 1442.1269 6.5232 1445.9560 8.7917 1460.4539 0.7618 1495.1033 4.1961 1506.4916 6.2603 1513.2996 1.4096 1515.6911 1.8104 1523.4847 7.3811 1524.3017 2.0626 1525.4297 4.5555 1525.8670 0.5868 1528.7857 5.7181 1529.6853 7.1170 1540.1281 0.8843 1541.3169 4.5888 1542.8756 8.2056 1696.0573 13.1732 1842.9266 311.0187 2326.2631 4.7922 3013.2134 19.1762 3021.0143 19.4443 3028.0118 14.3766 3039.7573 27.7674 3040.7485 19.1287 3044.0644 25.8155 3048.0440 19.1331 3048.1246 29.6139 3048.6096 16.0032 3048.9835 32.2034 3055.2549 28.3186 3059.6742 33.7512 3060.2089 24.9313 3074.4683 0.7059 3087.6477 2.6473 3100.2487 6.8267 3104.0427 16.7776 3110.9554 55.6525 3111.3844 69.3135 3112.9887 58.5107 3113.7158 41.0189 3124.6639 29.9052 3137.2354 19.2496 3141.3265 18.4264 3174.9273 3.8388 3261.8621 8.5579 > 0.40912 GHz 0.20869 GHz 0.17535 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$