Benzeneacetonitrile, α-propyl- NIST 11071316233D 1 1.00000 -481.74359 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 25 0 0 0 0 0 0 0 0999 V2000 5.5647 2.1630 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1302 1.0102 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8653 2.0931 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0079 -0.2223 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3006 -0.2848 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6673 -1.4698 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7331 0.8649 -1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -2.5933 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9456 -1.9121 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9826 -3.4926 0.8863 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3301 -1.3502 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0841 -0.8887 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6675 3.1125 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6692 1.0702 1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4207 2.9882 -1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1796 -1.2402 -1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9597 -1.2492 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 0.8002 -2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2838 -2.8699 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6737 -2.1019 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1322 -0.6072 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7159 -2.2962 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1090 -1.5039 -1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7413 0.0725 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3445 -0.7086 1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 4 6 1 0 6 8 1 0 6 9 1 0 8 10 3 0 9 12 1 0 11 12 1 0 1 2 1 0 2 4 2 0 4 5 1 0 5 7 2 0 7 3 1 0 1 3 2 0 1 13 1 0 2 14 1 0 3 15 1 0 5 16 1 0 6 17 1 0 7 18 1 0 9 19 1 0 9 20 1 0 11 21 1 0 11 22 1 0 11 23 1 0 12 24 1 0 12 25 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. > 2013-11-07 > 5558-78-1 > Benzeneacetonitrile, α-propyl- Valeronitrile, 2-phenyl- 2-Phenylpentanenitrile 2-Phenylvaleronitrile > B3LYP/6-31G* > 4.1802 debye > -481.743586189 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 37.5395 0.2759 65.0102 0.1789 80.4880 0.0849 109.5926 4.3129 118.9723 3.5695 177.6695 1.2724 241.2118 1.5839 248.7713 0.0401 287.5543 0.1085 343.0118 0.8914 400.7832 0.9116 416.8470 0.0992 440.2178 1.6895 522.2400 2.8757 583.3913 7.9784 633.0037 1.0962 635.2039 0.6456 714.1641 26.5447 745.6209 8.9368 777.0806 18.8802 796.2526 2.0622 860.0325 0.0133 906.6008 1.6895 910.6015 2.6139 929.1990 0.8993 969.8134 0.0057 972.0529 1.5922 998.1921 0.0638 1017.9954 0.1898 1019.0232 1.0959 1057.6290 2.2308 1063.9177 0.2866 1106.5591 4.8462 1130.9686 1.9470 1138.4030 4.2429 1194.5006 0.0573 1213.5527 0.3214 1217.1450 0.0630 1257.0490 0.4151 1295.1514 1.7119 1320.4932 2.0428 1349.3314 3.8002 1354.7555 0.7394 1366.7176 0.9303 1386.5973 2.2982 1417.1335 3.8205 1443.2948 1.0568 1503.4518 8.5850 1513.8698 2.0383 1523.8184 1.4515 1530.3243 6.5491 1539.9432 2.7999 1546.0996 9.4951 1646.3728 0.9130 1663.8511 2.3537 2359.6404 10.4171 3030.0298 15.3871 3042.6238 4.0590 3045.4624 19.9731 3050.8361 36.0581 3073.8735 3.5544 3093.5445 15.9611 3113.4899 65.0527 3117.9093 33.3025 3179.4618 6.7043 3185.2500 0.7490 3193.6570 9.2665 3202.6382 29.6425 3213.0739 17.8711 > 1.10275 GHz 0.68020 GHz 0.49869 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$