β-D-Glucopyranoside, methyl NIST 11121313213D 1 1.00000 -726.44256 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 27 0 0 0 0 0 0 0 0999 V2000 4.2199 0.8561 0.9281 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5148 0.6656 -2.1769 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0117 -0.1324 -3.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 0.8822 -1.6325 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3786 2.1516 0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -0.3325 1.6433 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 1.5200 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4232 0.5095 -1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 0.7601 -1.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9423 0.5523 -1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 1.3338 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 0.4245 1.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7446 1.7284 1.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2965 0.1294 -2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0893 -0.1059 -3.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2793 1.8315 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7456 0.2847 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2265 2.3491 -0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4128 -0.5070 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0815 1.8058 -2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 -0.5153 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3848 2.0612 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 1.0442 2.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0132 -0.3016 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2185 1.0953 2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4981 2.4047 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9551 2.3274 2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 6 12 1 0 11 5 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 1 1 0 8 2 1 0 9 3 1 0 10 4 1 0 1 13 1 0 2 14 1 0 3 15 1 0 4 16 1 0 6 17 1 0 7 18 1 0 8 19 1 0 9 20 1 0 10 21 1 0 11 22 1 0 12 23 1 0 12 24 1 0 13 25 1 0 13 26 1 0 13 27 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 > 709-50-2 > β-D-Glucopyranoside, methyl Glucopyranoside, methyl, β-D- 1-O-Methyl-β-D-glucopyranoside Methyl β-D-glucopyranoside > B3LYP/6-31G* > 2.8180 debye > -726.442557339 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 29.0760 0.2084 85.3777 0.8817 106.5873 6.5918 112.4535 1.0624 128.7343 1.0609 155.7654 0.3611 193.7659 3.4013 221.9016 6.7775 237.8395 24.4058 251.1889 22.1728 295.7253 3.6013 324.3090 72.2876 342.5800 54.7428 359.6624 4.3676 363.4662 108.1745 407.3254 17.5664 421.1829 68.5082 451.9447 131.7614 472.7887 10.3343 493.6555 5.9427 505.5083 35.9623 563.5675 0.6766 595.0019 10.0803 614.5342 22.1904 735.4967 31.6191 880.3229 12.2520 951.8261 38.1975 980.6394 42.7184 1017.5667 114.6611 1032.5947 23.4254 1046.1894 227.4411 1070.2163 56.8653 1079.3840 228.1867 1098.3993 20.6351 1112.9076 36.8184 1120.4856 63.0425 1138.6404 14.3661 1147.6370 86.3078 1162.0595 62.6870 1187.2450 2.2381 1196.1917 6.5190 1210.6164 36.2205 1237.2237 17.8296 1276.2424 11.8069 1284.3628 46.9086 1312.8434 31.9528 1338.6481 18.5215 1365.1341 33.9907 1366.4549 37.7532 1374.6544 29.1188 1403.8654 23.4065 1408.1575 6.1404 1414.1032 10.0105 1435.6023 5.3452 1452.6082 16.3483 1461.0638 36.4929 1469.2501 25.4305 1499.3353 0.8304 1514.6365 4.1991 1538.5122 0.6428 1540.3678 5.7456 2976.0670 30.4054 3011.0841 38.6210 3020.2403 50.6585 3022.4645 61.8704 3034.5806 38.2026 3061.1596 41.8073 3089.3757 37.4729 3108.2569 9.3437 3140.3565 16.2885 3152.2658 25.6986 3706.5253 12.2618 3721.5061 33.8805 3724.3227 41.8037 3733.3400 12.9457 > 0.86010 GHz 0.76918 GHz 0.46748 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$