2H-Pyran-2-one, 4-methoxy-6-methyl- NIST 11121313213D 1 1.00000 -497.21711 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 18 0 0 0 0 0 0 0 0999 V2000 -2.0964 1.9972 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4163 1.8243 -0.9051 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1707 0.7912 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6983 -0.1608 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4341 0.6769 -0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5336 -1.1649 0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3188 -0.3790 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2039 -2.2375 1.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7738 -1.2896 0.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4470 -0.6026 -0.9589 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 2.8859 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1006 2.1634 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4569 1.1393 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7087 -0.1033 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8014 1.3890 -1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2889 -3.2250 1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1906 -2.1149 2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9132 -2.2139 2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 6 8 1 0 7 10 2 0 4 6 2 0 6 9 1 0 9 7 1 0 7 5 1 0 5 3 2 0 4 3 1 0 1 11 1 0 1 12 1 0 1 13 1 0 4 14 1 0 5 15 1 0 8 16 1 0 8 17 1 0 8 18 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. > 2013-11-12 > 672-89-9 > 2H-Pyran-2-one, 4-methoxy-6-methyl- Sorbic acid, 5-hydroxy-3-methoxy-, δ-lactone 4-Methoxy-6-methyl-2-pyranone 4-Methoxy-6-methyl-2-pyrone > B3LYP/6-31G* > 6.5902 debye > -497.217107551 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 78.4842 1.0543 134.3815 0.5033 157.5540 0.0400 181.6631 0.3917 199.3036 4.2970 215.1222 0.1542 246.2592 2.0210 311.1517 0.1616 397.7621 6.6290 466.2614 4.3660 535.0106 3.4232 556.7210 0.2072 594.7235 0.2973 616.8842 3.1781 684.2079 0.5268 716.5076 7.4598 793.8416 10.7171 809.8738 65.5567 829.9239 54.0138 964.8221 4.7448 1005.1752 4.5132 1051.4662 29.1121 1069.0500 54.0106 1078.8021 5.4107 1145.0219 29.1699 1179.6201 0.5601 1208.4244 10.0227 1233.3156 13.2440 1298.8945 250.1623 1375.9837 105.0835 1442.6651 7.4134 1454.5321 42.3606 1498.2113 7.2269 1506.8216 6.3445 1523.4051 58.8330 1524.9228 6.1782 1530.6387 27.0413 1603.2666 204.5310 1698.5755 219.5058 1857.8514 680.9436 3041.3674 46.0882 3058.3279 11.4095 3107.7808 34.0931 3115.4607 7.3544 3152.9494 11.3700 3168.8557 19.0988 3252.2091 0.1419 3260.7556 1.8934 > 1.92842 GHz 1.09079 GHz 0.70288 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$