Acetamide, N-(4-pentylphenyl)- NIST 06261315303D 1 1.00000 -636.83820 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 34 34 0 0 0 0 0 0 0 0999 V2000 6.4905 1.1280 -1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8557 0.3314 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1527 1.4142 -2.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -0.1754 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2328 0.0795 -0.5856 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5180 0.1248 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1355 0.9197 -1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6835 1.2637 -1.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 4.5078 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2927 4.1660 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 2.8926 -1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2265 2.5454 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8530 -0.6569 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3721 -0.7036 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2628 -1.2331 1.3023 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2600 1.5218 -2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8959 2.0303 -2.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1253 -0.7951 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8390 0.5059 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7509 -0.2803 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5140 1.3865 -2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0467 0.4279 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4761 5.4208 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3656 4.6655 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8386 3.6986 -0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 4.0494 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 5.0087 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 3.0082 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1217 2.0491 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 2.4250 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8646 3.3828 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7783 -0.1829 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8029 -0.2634 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6871 -1.7508 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 16 1 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 3 17 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 5 13 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 3 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 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. > 2013-06-26 > 20330-52-3 > Acetamide, N-(4-pentylphenyl)- p-Pentylacetanilide > B3LYP/6-31G* > 3.2611 debye > -636.838203132 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 17.7837 1.1062 31.2231 2.3374 37.1833 0.0031 46.0613 0.2828 59.0809 5.7570 87.9839 0.6901 99.4784 0.3878 135.1678 0.5733 151.6284 0.7680 162.3577 4.0731 204.2038 0.5041 250.5375 0.0027 295.2031 0.7713 306.9935 1.5477 358.9503 2.1151 378.9869 0.5624 390.0948 0.2565 420.5499 0.0636 454.4572 1.0420 519.7542 20.2103 536.0038 62.3054 563.4416 6.0720 627.9935 6.2720 644.5125 2.9145 659.9645 4.1008 738.5589 2.6512 741.0521 0.2670 764.5539 0.3276 802.2361 4.2464 830.9822 17.8344 852.7751 1.3507 863.2557 7.4370 869.5548 14.6347 913.0104 0.6495 940.8658 0.0340 966.9858 4.0344 980.6065 1.1655 983.2051 1.4112 1016.3445 1.2639 1024.5942 17.8092 1038.8865 2.6267 1042.9316 3.8652 1065.7528 9.6558 1071.0340 0.1823 1105.0186 1.4752 1137.5555 7.2321 1159.4037 10.1511 1216.0278 3.8611 1235.5898 14.5121 1239.0443 0.4166 1253.4448 23.7402 1276.0476 5.3874 1285.2427 95.3702 1301.6200 9.9351 1338.5743 1.8149 1344.3016 0.8795 1352.2587 56.7604 1352.5196 40.2680 1369.6204 21.6435 1400.0056 3.1024 1422.5203 0.6323 1428.3048 28.3483 1441.9093 0.8329 1454.4420 77.7716 1499.6290 5.7421 1511.8861 0.1141 1514.4072 0.2841 1518.8048 8.9037 1521.7828 1.4714 1530.0123 5.8239 1533.3154 0.0762 1542.3818 3.9013 1560.3484 2.0090 1568.5569 452.0158 1645.3666 59.5452 1674.2575 18.3523 1789.5254 215.3931 3011.9009 9.0416 3023.2875 5.8190 3028.2529 6.8474 3035.4503 34.7138 3036.6287 61.1706 3041.7455 53.9076 3052.7748 2.5847 3063.7390 10.5944 3064.2727 8.3932 3082.5777 68.3718 3106.4059 67.5672 3111.2366 44.2495 3137.4500 16.4143 3142.6804 8.1290 3161.3386 22.2708 3177.9221 22.0777 3183.6618 16.8765 3273.1540 3.4564 3615.4827 14.1208 > 2.07183 GHz 0.16664 GHz 0.16232 GHz > Gaussian 09, Revision D.01 > Jennifer Skerritt $$$$