4-Morpholinepropanoic acid, methyl ester NIST 06261315303D 1 1.00000 -594.28629 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 -5.1130 0.4969 -1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2336 -0.0126 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2548 1.1844 -0.6974 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8274 1.0538 0.8779 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0139 1.8101 1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7082 1.8781 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8759 2.2853 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 1.1482 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1888 2.0498 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9402 1.3278 0.1086 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2218 3.2612 0.2414 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 2.0970 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4934 -0.3360 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5376 1.1623 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8057 -0.7560 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3453 -0.5185 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6258 1.1483 1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6992 2.6589 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6780 2.7848 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8029 2.2214 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8076 2.7395 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3348 3.0364 -0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2952 0.2597 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2829 0.7890 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9311 1.3666 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0219 2.7034 -1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 2.7572 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 13 1 0 0 0 1 14 1 0 0 0 2 15 1 0 0 0 2 16 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 5 18 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 6 20 1 0 0 0 7 3 1 0 0 0 7 21 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 12 27 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 > 33611-43-7 > 4-Morpholinepropanoic acid, methyl ester > B3LYP/6-31G* > 1.8620 debye > -594.286289519 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 21.1765 1.3833 45.8588 0.3116 71.9486 0.2747 86.2709 0.2623 132.2001 0.4019 159.7424 3.2529 189.0435 5.9803 217.7861 0.6660 244.4189 1.0770 293.1438 12.0205 340.8192 19.7001 386.1589 4.3290 438.7819 1.0601 459.1202 1.7485 479.0897 1.4217 515.0033 1.3694 596.0376 5.5094 625.6514 14.0145 703.5642 8.3899 801.0871 1.9535 809.9620 10.5653 851.5176 0.6564 861.7965 16.9809 894.1628 4.7444 917.8079 15.0047 997.0338 25.0457 1019.2499 20.9703 1048.7956 51.9034 1065.9438 1.6744 1075.3629 10.2147 1094.3099 36.8662 1100.7604 22.3717 1143.4237 80.6581 1164.8967 0.8494 1183.3279 37.4396 1185.0778 1.4312 1212.9101 83.1621 1230.5422 197.0730 1236.6284 34.5202 1262.2108 12.0219 1292.9740 43.5098 1330.9167 7.9069 1349.3063 34.4180 1365.0767 51.5881 1378.0129 6.1978 1387.4728 2.5092 1405.7463 18.9915 1412.6448 55.3371 1436.8474 33.4624 1445.6345 10.4813 1492.7733 3.1369 1494.8910 15.3454 1497.7867 5.7214 1508.6570 9.8678 1513.2669 6.0026 1515.4048 0.7250 1525.1154 8.7566 1528.1078 1.9136 1535.5918 3.2448 1821.5671 184.6593 2971.2804 6.0420 2983.6221 24.0620 2994.8671 109.9055 3034.7882 32.4403 3043.4491 42.7565 3061.1808 10.6996 3074.9090 32.5717 3090.4936 28.5007 3095.7088 23.0870 3099.3520 49.2579 3100.9757 55.3089 3101.5360 16.3129 3116.4541 33.9261 3149.0914 22.3492 3181.0647 18.3802 > 2.54614 GHz 0.35659 GHz 0.34205 GHz > Gaussian 09, Revision D.01 > Jennifer Skerritt $$$$