2-Pentenal, 2-methyl- NIST 06261313503D 1 1.00000 -309.86655 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 16 0 0 0 0 0 0 0 0999 V2000 0.0350 0.0919 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 0.5596 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2624 2.0512 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2447 2.9112 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9895 4.3450 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5795 2.5783 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 5.2398 -0.1848 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.0016 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1117 0.4804 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 0.4368 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1304 0.1114 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 0.1816 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 2.4856 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9965 4.5689 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3912 2.8914 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7190 3.1360 1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 1.5126 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 5 7 2 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 5 14 1 0 6 15 1 0 6 16 1 0 6 17 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. > 2013-06-26 > 623-36-9 > 2-Pentenal, 2-methyl- 2-Methyl-2-penten-1-al 2-Methyl-2-pentenal 2-Methyl-2-pentene-1-al > B3LYP/6-31G* > 3.6102 debye > -309.866548441 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 52.5139 0.2442 83.2457 0.4359 98.4697 3.0474 189.8274 3.0423 218.7190 2.8514 274.0566 6.8601 304.1813 0.7146 398.5239 4.0817 453.4181 1.3501 488.6852 2.2846 650.8799 7.0826 785.2915 10.0375 842.4669 7.6323 892.7166 12.2193 929.0428 1.0631 1018.8257 8.8377 1025.0772 1.8654 1064.0044 57.9758 1082.4486 0.5085 1102.9448 4.7781 1141.1976 2.6215 1259.3565 24.3102 1305.8011 3.0782 1354.4934 14.5291 1407.9568 7.8207 1437.3879 1.0822 1439.8982 1.6560 1460.3933 9.7590 1506.3050 2.9877 1507.5605 4.1206 1518.3227 2.3064 1528.0307 6.3914 1536.3388 4.5003 1722.2431 41.4843 1792.0896 254.4213 2898.3917 112.6113 3023.6798 20.4122 3051.8314 32.2867 3060.5816 11.1030 3096.5210 2.5285 3111.4231 10.8980 3118.0152 2.9838 3125.7083 49.4447 3128.0305 40.5892 3153.5595 21.0771 > 6.15995 GHz 1.25219 GHz 1.11185 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$